DICL_CP_0315817 - DICL Database

Basic Molecular Information

Basic Information

DICL ID

DICL_CP_0315817

PubChem CID

4914

Molecular Formula

C₁₃H₂₀N₂O₂

Molecular Weight

236.315 g/mol

Synonyms/Alias

[procaine; 59-46-1; 2-(Diethylamino)ethyl 4-aminobenzoate; Vitamin H3; Novocaine; Spinocaine; Duracaine; Procain; Nissocaine; Procaine; base; Procaina; Procainum; Novocain; Benzoic acid; 4-amino-; 2-(...[procaine; 59-46-1; 2-(Diethylamino)ethyl 4-aminobenzoate; Vitamin H3; Novocaine; Spinocaine; Duracaine; Procain; Nissocaine; Procaine; base; Procaina; Procainum; Novocain; Benzoic acid; 4-amino-; 2-(diethylamino)ethyl ester; Norocaine; 2-Diethylaminoethyl p-aminobenzoate; 2-Diethylaminoethyl 4-aminobenzoate; Diethylaminoethyl p-aminobenzoate; Factor H3; Jenacain; Stoff H3; p-Aminobenzoyldiethylaminoethanol; p-Aminobenzoic acid 2-diethylaminoethyl ester; Procainum [INN-Latin]; Procaina [INN-Spanish]; Scurocaine; 4-Aminobenzoic acid diethylaminoethyl ester; beta-Diethylaminoethyl 4-aminobenzoate; 2-(Diethylamino)ethyl-4-aminobenzoate; CHEBI:8430; NSC 169497; beta-(Diethylamino)ethyl 4-aminobenzoate; beta-(Diethylamino)ethyl p-aminobenzoate; HSDB 3388; Benzoic acid; p-amino-; 2-(diethylamino)ethyl ester; EINECS 200-426-9; 2-(Diethylamino)ethyl p-aminobenzoate; Procaine (INN); 4-Aminobenzoesaeure-beta-diethylaminoethylester; NSC-169497; BRN 0913480; PROCAINE BASE; UNII-4Z8Y51M438; 4-Aminobenzoic acid 2-diethylaminoethyl ester; 2-Diethylaminoethylester kyseliny p-aminobenzoove; 4Z8Y51M438; DTXSID7045021; Gerovital; 4-Amino-benzoic acid 2-diethylamino-ethyl ester; SP-01; 4-14-00-01138 (Beilstein Handbook Reference); MFCD00007893; NSC169497; Procainum (INN-Latin); PROCAINE [INN]; .beta.-(Diethylamino)ethyl p-aminobenzoate; Procaina (INN-Spanish); Procaine [INN:BAN]; Gerovital H-3; MLS001304095; Anticort (TM); CAS-51-05-8; NCGC00015864-02; SMR000718771; Procaine Powder; 2-Diethylaminoethylester kyseliny p-aminobenzoove [Czech]; SP01; Neocaine (Salt/Mix); Novocain (Salt/Mix); Allocaine (Salt/Mix); Novocaine (Salt/Mix); Sevicaine (Salt/Mix); Spectrum_000838; Aminocaine (Salt/Mix); Scurocaine (Salt/Mix); PROCAINE [HSDB]; PROCAINE [MI]; Neotonocaine (Salt/Mix); PROCAINE [VANDF]; Prestwick0_000041; Prestwick1_000041; Prestwick2_000041; Prestwick3_000041; Spectrum2_001296; Spectrum3_000556; Spectrum4_000488; Spectrum5_001186; Lopac-P-9879; CHEMBL569; Epitope ID:115010; PROCAINE [WHO-DD]; Gerovital H3 (Salt/Mix); cid_5795; SCHEMBL3524; 4-aminobenzoic acid 2-(diethylamino)ethyl ester; SAMPL3; G2; Lopac0_000966; BSPBio_000161; BSPBio_002231; KBioGR_000975; KBioSS_001318; Benzoic acid;4-amino-;2-(diethylamino)ethyl ester; DivK1c_000120; SPBio_001331; SPBio_002082; WLN: ZR DVO2N2&2; BPBio1_000179; GTPL4291; DTXCID5025021; BDBM64452; KBio1_000120; KBio2_001318; KBio2_003886; KBio2_006454; KBio3_001731; C05AD05; N01BA02; S01HA05; NINDS_000120; HMS3885F16; HY-B0546; BBL005106; s4668; STK177303; AKOS000115407; CCG-205046; DB00721; DS-1216; SDCCGSBI-0050939.P005; IDI1_000120; .beta.-Diethylaminoethyl 4-aminobenzoate; NCGC00015864-01; NCGC00015864-03; NCGC00015864-04; NCGC00015864-18; NCGC00162298-01; SY030284; SBI-0050939.P004; .beta.-(Diethylamino)ethyl 4-aminobenzoate; 2-(N;N-diethylamino)ethyl 4-amino-benzoate; AB00053531; NS00000182; P1961; EN300-33930; 2-(diethylamino)ethyl 4-aminobenzoate;Procaine; A19427; C07375; D08422; AB00053531-09; AB00053531_11; AB00053531_12; p-Aminobenzoic acid; 2-(diethylamino)ethyl ester; A832329; AE-641/00560024; Q423741; 2-(diethylamino)ethyl 4-aminobenzoate;hydrochloride; 2-(diethylamino)ethyl 4-azanylbenzoate;hydrochloride; Benzoic acid; 4-amino- 2-(diethylamino)ethyl ester; BRD-K24616672-003-05-2; BRD-K24616672-003-10-2; 4-Aminobenzoic acid 2-(diethylamino) ethyl ester;Novocaine; 4-aminobenzoic acid 2-(diethylamino)ethyl ester;hydrochloride; 2-(diethylamino)ethyl 4-aminobenzoate hydrochloride;Procaine HCl; BENZOIC ACID;4-AMINO;2-DIETHYLAMINOETHYL ESTER PROCAIN BASE; InChI=1/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H;3-4;9-10;14H2;1-2H]

InChI Key

MFDFERRIHVXMIY-UHFFFAOYSA-N

InChI

InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3

IUPAC Name

2-(diethylamino)ethyl 4-aminobenzoate

CAS Number

59-46-1

Structure Information

Chemical Structure Visualization

SMILES Notation

2D Molecular Drawing

Carbon (C)

Hydrogen (H)

Oxygen (O)

Nitrogen (N)

Sulfur (S)

SDF

37 37 0 0 0 0 0 0 0 0999 V2000
-4.7182 2.1930 -0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4540 1.3822 -0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1591 0.495...

Download SDF File (3148 bytes)

Experimental Data

Activity Data

Target Ion Channel

Ryanodine receptor 1

Uniprot Accession Number

F1LMY4

Function

Activator

Species

Rattus norvegicus (Rat)

IC₅₀

N/A (Not available)

EC₅₀

EC₅₀: 148 nM

K_i

N/A (Not available)

K_d

N/A (Not available)

Inhibition

N/A (Not available)

Experimental Conditions

pH 7.4

Holding Potential

Not specified

Temperature

24 °C

Test Method

Binding assay

Test Species

Not specified

Binding Information

Binding Site

Not specified

Binding Site Residue

Not specified

Disease Information

Related Disease

Not specified

References

DOI

10.1016/j.neuro.2006.08.007

URL

N/A (Not available)

PMID

17023049

Patent

N/A (Not available)

Computed Properties

Heavy Atom Count

Rotatable Bonds

logP

1.7674

Complexity

68.9249

TPSA (Å²)

55.56

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