DICL_CP_0308546 - DICL Database

Basic Molecular Information

Basic Information

DICL ID

DICL_CP_0308546

PubChem CID

89594

Molecular Formula

C₁₀H₁₄N₂

Molecular Weight

162.236 g/mol

Synonyms/Alias

[nicotine; L-Nicotine; 54-11-5; (-)-Nicotine; (S)-Nicotine; (S)-3-(1-methylpyrrolidin-2-yl)pyridine; Habitrol; (S)-(-)-Nicotine; Nicotrol; Nicoderm; 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine; Nicotine ...[nicotine; L-Nicotine; 54-11-5; (-)-Nicotine; (S)-Nicotine; (S)-3-(1-methylpyrrolidin-2-yl)pyridine; Habitrol; (S)-(-)-Nicotine; Nicotrol; Nicoderm; 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine; Nicotine polacrilex; Fumetobac; Micotine; Nicocide; Prostep; Tendust; Nico-dust; Nicoderm Cq; Nicotine alkaloid; Emo-nik; Nico-Fume; Mach-Nic; Nic-Sal; Flux MAAG; Nicotina; Nikotyna; Ortho N-4 dust; Ortho N-5 dust; XL All Insecticide; Niagara P.A. dust; Destruxol orchid spray; L(-)-nicotine; 3-(N-Methylpyrollidino)pyridine; 3-(N-Methylpyrrolidino)pyridine; Nicabate; Nicorette; Nicotinum; Niquitin; Tabazur; L-3-(1-Methyl-2-pyrrolidyl)pyridine; Caswell No. 597; Ortho N-4 and N-5 dusts; Nicotin; (-)-3-(1-Methyl-2-pyrrolidyl)pyridine; (S)-3-(1-Methyl-2-pyrrolidinyl)pyridine; RCRA waste number P075; 1-Methyl-2-(3-pyridyl)pyrrolidine; NSC 5065; S-(-)-Nicotine; Nikotin; ENT 3;424; 3-(2-(N-methylpyrrolidinyl))pyridine; CCRIS 1637; fumeto bac; HSDB 1107; Pyridine; 3-(1-methyl-2-pyrrolidinyl)-; (S)-; 3-((2S)-1-methylpyrrolidin-2-yl)pyridine; EINECS 200-193-3; UNII-6M3C89ZY6R; nicotine s(-); (-)-3-(N-Methylpyrrolidino)pyridine; 3-(1-Methyl-2-pyrollidinyl)pyridine; beta-Pyridyl-alpha-N-methylpyrrolidine; EPA Pesticide Chemical Code 056702; beta-Pyridyl-alpha-N-methyl pyrrolidine; 6M3C89ZY6R; Pyrrolidine; 1-methyl-2-(3-pyridal)-; DTXSID1020930; CHEBI:17688; (S)-3-(N-methylpyrrolidin-2-yl)pyridine; AI3-03424; 3-(1-Methyl-2-pyrrolidinyl)pyridine; Nicotine [USP:BAN]; Pyridine; 3-(tetrahydro-1-methylpyrrol-2-yl); MFCD00006369; DTXCID50930; EC 200-193-3; Pyridine; 3-((2S)-1-methyl-2-pyrrolidinyl)-; Pyridine; 3-[(2S)-1-methyl-2-pyrrolidinyl]-; NSC-5065; 1-Methyl-2-(3-pyridiyl)pyrrolidine; Nikotin [German]; Nikotyna [Polish]; 104062-50-2; Nicotina [Italian]; Pyrrolidine; 1-methyl-2-(3-pyridyl)-; Nicotine (USP:BAN); Nicotrol Inhaler; NICOTINE (MART.); NICOTINE [MART.]; Nicotrol NS; Nicotine [for single use]; NICOTINE-L (BASE); destruxol; 3-((2S)-1-METHYL-2-PYRROLIDINYL)PYRIDINE; (-)-1-Methyl-2-(3-pyridyl)pyrrolidine; NICOTINE (EP MONOGRAPH); NICOTINE [EP MONOGRAPH]; NICOTINE (USP MONOGRAPH); NICOTINE [USP MONOGRAPH]; Nicotine [BSI:ISO]; Exodus; Nicotine-D salicylate; CAS-54-11-5; DL-tetrahydronicotyrine; Habitrol (TN); Nicotine (USP); Nicotine [ISO]; SMR000059074; (S)-(-)-Nicotine (1.0 mg/mL in Methanol); methyl-2-pyrrolidinyl)pyridine; UN1654; RCRA waste no. P075; CHEBI:18723; blip; Nicorelief; bjwc nicotine; euqate nicotine; NicoretteMint; NicotineMini; nictoine gum; delta-Nicotine; Lucy nicotine; Nicorette gum; Equate Nicotine; Leader Nicotine; Rexall Nicotine; Maxi Nicotine; Mini Nicotine; Nicotine betadex; Nicotine Mini; Nicotinum;; Careone Nicotine; Good Sense; Habitrol Lozenge; NicoretteOriginal; Sunmark Nicotine; Topcare Nicotine; 1-methyl-2-(3-pyridal)-pyrrolidene; HabitrolStep 1; HabitrolStep 2; HabitrolStep 3; Equaline Nicotine; HEB Nicotine; Nicotine polarilex; Nicotinetransdermal; Stop Smoking Aid; nicotinemint flavor; NicotineSugar Free; Care One Nicotine; DG Health nicotine; NicoretteFresh Mint; 3-(1-Methyl-2-pyrrolidyl)pyridine; Basic Care Nicotine; Good Sense Nicotine; NicoretteFruit Chill; Up and Up Nicotine; Health Mart Nicotine; MACHNIC; NICODERMCQ; Topcare Nicotine Gum; a-N-methylpyrrolidine; Campbells nico-soap; Caswell No 597; 3-N-methylpyrrolidine; Habitrol LozengeCherry; Members Mark Nicotine; R)-(+)-nicotine; good sense nicotinemint; Harris Teeter Nicotine; a -N-methylpyrrolidine; NicoretteCinnamon Surge; TEN DUST; CHEMBL3; NIAGARA PA DUST; Signature Care Nicotine; 1uw6; exchange select nicotine; family wellness nicotine; NicoretteSpearmint Burst; Nicotine PolacrilexMINT; NicoretteWhite Ice Mint; basic care nicotine mini; NICOTINE [HSDB]; up and up mini nicotine; NICOTINE (TPD); alpha-N-methylpyrrolidine; NICOTINE [MI]; Nicotine [UN1654]; NICOTINE [VANDF]; Nicotinetransdermal system; NICOTINUM [HPUS]; (S)-(-)--nicotine; foster and thrive nicotine; Nicotine COATED ice mint; Nicotine Polacrilexoriginal; Kirkland Signature Quit 2; Kirkland Signature Quit 4; bmse000105; Kirkland Signature Nicotine; Members Mark Mini Nicotine; NICOTINE [WHO-DD]; (2S) 3-(1-Methyl-pyrrolidin-2-yl)-pyridine; Berkley and Jensen Nicotine; NICOTINE; (LIQUID); Nicotine polacrilex [USAN]; Pyridine; 3-(1-methyl-2-pyrrolidinyl)-;(S)-; S-()-Nicotine-pyridine-d4; SCHEMBL20192; MLS001055457; MLS001335905; Nicotine Polacrilexcoated mint; BIDD:GT0599; Habitrol LozengeOriginal Flavor; NICOTINE [ORANGE BOOK]; Good Neighbor Pharmacy Nicotine; GTPL2585; BDBM82070; l-Nicotine; 1mg/ml in Methanol; Nicotine Polacrilexcoated cinnamon; Nicotine Transdermal System Patch; Nicotinetransdermal system step 2; l-Nicotine; 10mg/ml in Methanol; l-Nicotine; 50mg/ml in Methanol; Nicotine PolacrilexOrigianl Flavor; Nicotine PolacrilexOriginal Flavor; Nicotine Transdermal SystemStep 1; Nicotine Transdermal SystemStep 2; Nicotine Transdermal SystemStep 3; HMS2230H17; HMS3259E16; Nicotine [UN1654] [Poison]; Nicotine PolacrilexCoated Ice Mint; good neighbor pharmacy nicotine mini; HY-B0638; l-Nicotine; 100mg/ml in Methanol; Nicotine 10 microg/mL in Methanol; NICOTINE COMPONENT OF COMMIT; NICOTINETransdermal System Step 1; NICOTINETransdermal System Step 3; Good Sense NicotineStop Smoking Aid; Tox21_201814; Tox21_300174; Nicotine 100 microg/mL in Methanol; PDSP1_000113; PDSP1_000465; PDSP2_000463; PDSP2_000555; 1-methyl-2-(3-pyridal)-Pyrrolidine; AKOS016843798; Nicotac Nicotine PolacrilexCoated Mint; Nicotine 1000 microg/mL in Methanol; NICOTINE COMPONENT OF NICORETTE; 3-(1-methyl-2-pyrrolidinyl)-Pyridine; CCG-204892; CS-3999; DB00184; NC00577; SB12751; SDCCGMLS-0066911.P001; SDCCGSBI-0050785.P004; USEPA/OPP Pesticide Code: 056702; NCGC00090693-01; NCGC00090693-02; NCGC00090693-03; NCGC00090693-04; NCGC00090693-05; NCGC00090693-06; NCGC00090693-07; NCGC00090693-08; NCGC00090693-09; NCGC00254095-01; NCGC00259363-01; (-)-Nicotine; >=99% (GC); liquid; Nicotac Nicotine PolacrilexCoated Cinnamon; NICOTINE COMPOUND; LIQUID; N.O.S.; SBI-0050785.P003; CAS_29790-52-1; N0079; NS00010445; NICOTINE PREPARATION; LIQUID; N.O.S.; C00745; D03365; EN300-304948; LEADER NICOTINE TRANSDERMAL SYSTEMSTEP 1; LEADER NICOTINE TRANSDERMAL SYSTEMSTEP 2; LEADER NICOTINE TRANSDERMAL SYSTEMSTEP 3; P10017; PYRROLIDENE; 1-METHYL-2-(3-PYRIDAL)-; (-)-.beta.-Pyridyl-.alpha.-N-methylpyrrolidine; AB00694322_12; (-)-Nicotine; PESTANAL(R); analytical standard; J-500021; SR-05000001762-5; BRD-K05395900-322-02-1; BRD-K05395900-322-04-7; Pyridine; 3-(tetrahydro-1-methylpyrrol-2-yl); (S)-; Q28086552; PYRIDINE; 3-(TETRAHYDRO-1-METHYL PYRROL-2-YL); Z1198150037; 434F7990-3240-4A43-ACEC-E6CC1E495FA0; (S)-(-)-NICOTINE; 3-[(2S)-1-METHYL-2-PYRROLIDINYL] PYRIDINE]

InChI Key

SNICXCGAKADSCV-JTQLQIEISA-N

InChI

InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1

IUPAC Name

3-[(2S)-1-methylpyrrolidin-2-yl]pyridine

CAS Number

54-11-5

Structure Information

Chemical Structure Visualization

SMILES Notation

2D Molecular Drawing

Carbon (C)

Hydrogen (H)

Oxygen (O)

Nitrogen (N)

Sulfur (S)

SDF

26 27 0 0 0 0 0 0 0 0999 V2000
-0.7237 0.4418 -1.6539 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0538 0.9829 -0.3170 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4988 0.841...

Download SDF File (2248 bytes)

Experimental Data

Activity Data

Target Ion Channel

Neuronal acetylcholine receptor subunit alpha-2/beta-4

Uniprot Accession Number

P12389/P12392

Function

Antagonist

Species

Rattus norvegicus (Rat)

IC₅₀

N/A (Not available)

EC₅₀

N/A (Not available)

K_i

K_i: 110 nM

K_d

N/A (Not available)

Inhibition

N/A (Not available)

Experimental Conditions

pH 7.4

Holding Potential

Not specified

Temperature

Not mention

Test Method

Binding assay ([3H] Epibatidine)

Test Species

HEK293 cell (Homo sapiens embryonic kidney 293 cell)

Binding Information

Binding Site

Extracellular domain

Binding Site Residue

Not specified

Disease Information

Related Disease

Not specified

References

DOI

10.1016/j.bmcl.2005.06.039

URL

N/A (Not available)

PMID

16039849

Patent

N/A (Not available)

Computed Properties

Heavy Atom Count

Rotatable Bonds

logP

1.8483

Complexity

48.842

TPSA (Å²)

16.13

H-Bond Donors

H-Bond Acceptors

Ring Count

New Search

Molecular Details

Basic Molecular Information

Basic Information

Structure Information

Chemical Structure Visualization

Experimental Data

Activity Data

Experimental Conditions

Binding Information

Disease Information

References

Computed Properties