DICL_CP_0308064 - DICL Database

Basic Molecular Information

Basic Information

DICL ID

DICL_CP_0308064

PubChem CID

1183

Molecular Formula

C₈H₈O₃

Molecular Weight

152.149 g/mol

Synonyms/Alias

[vanillin; 4-Hydroxy-3-methoxybenzaldehyde; 121-33-5; Vanillaldehyde; Vanillic aldehyde; p-Vanillin; Lioxin; Vanilline; Vanilla; 3-Methoxy-4-hydroxybenzaldehyde; 4-Hydroxy-m-anisaldehyde; 2-Methoxy-4-...[vanillin; 4-Hydroxy-3-methoxybenzaldehyde; 121-33-5; Vanillaldehyde; Vanillic aldehyde; p-Vanillin; Lioxin; Vanilline; Vanilla; 3-Methoxy-4-hydroxybenzaldehyde; 4-Hydroxy-m-anisaldehyde; 2-Methoxy-4-formylphenol; Benzaldehyde; 4-hydroxy-3-methoxy-; Zimco; p-Hydroxy-m-methoxybenzaldehyde; 4-Hydroxy-3-methoxy-benzaldehyde; Methylprotocatechuic aldehyde; 4-Formyl-2-methoxyphenol; Vanilin; Vanillin (natural); 4-Hydroxy-5-methoxybenzaldehyde; m-Anisaldehyde; 4-hydroxy-; Protocatechualdehyde; methyl-; FEMA No. 3107; vaniline; Rhovanil; Protocatechualdehyde 3-methyl ether; Vanillin (NF); NSC 15351; CCRIS 2687; Vanillin Melting Point Standard; HSDB 1027; Vanillin; natural; EINECS 204-465-2; NSC-15351; NSC-48383; Vanillin [NF]; NSC-403658; UNII-CHI530446X; BRN 0472792; m-Methoxy-p-hydroxybenzaldehyde; Vanillin (Standard); CHEBI:18346; 4-hydroxy-3-methoxy-benzyldehyde; AI3-00093; NPLC-0145; CHI530446X; MFCD00006942; CHEMBL13883; DTXSID0021969; EC 204-465-2; H-0264; 4-08-00-01763 (Beilstein Handbook Reference); NSC15351; 4-HYDROXY;3-METHOXY-BENZALDEHYDE; NCGC00091645-03; 4-hydroxy-3-methoxybenzaldehyde (vanillin); VANILLIN (II); VANILLIN [II]; VANILLIN (MART.); VANILLIN [MART.]; WLN: VHR DQ CO1; Vanillin [USAN]; DTXCID301969; VANILLIN (EP MONOGRAPH); VANILLIN [EP MONOGRAPH]; Vanillinum; VANILLIN (METHOXY-13C); Oleoresin vanilla; Vanilla oleoresin; CAS-121-33-5; 3-methoxy-4-hydroxy-benzaldehyde; oleo-Resins vanilla; V55; Vanillin sodium salt; VANILLIN [FHFI]; VANILLIN [HSDB]; FEMA Number 3107; oleo-Resins vanilla-bean; VANILLIN [FCC]; 4-Hydroxy-3-methoxybenzaldehyde(Vanilline); VANILLIN [MI]; VANILLIN [VANDF]; methyl-Protocatechualdehyde; bmse000343; bmse000597; bmse010006; Methylprotcatechuic aldehyde; VANILLIN [USP-RS]; VANILLIN [WHO-DD]; SCHEMBL1213; MLS002303069; BIDD:ER0330; Vanillin; puriss.; 99.5%; GTPL6412; SGCUT00016; 4-hydroxy 3-methoxybenzaldehyde; METHYLPROTOCATECHUALDEHYDE; HY-N0098R; Vanilla oleoresin (vanilla SPP); 3-methoxy-4-hydroxy benzaldehyde; 4-hydroxy-3-methoxy benzaldehyde; VANILLIN; NATURAL [FHFI]; 3-methoxy-4-hydroxy benzoaldehyde; Vanillin; ReagentPlus(R); 99%; 4-hydroxy-3-(methoxy)benzaldehyde; HMS3651D20; HMS3885K07; Vanillin; >=97%; FCC; FG; 4-hydoxy-3-(methyloxy)benzaldehyde; BCP29943; HY-N0098; NSC48383; STR01001; to_000089; Tox21_113534; Tox21_201925; Tox21_300352; 4-hydoxy-3-(methyloxy)benz aldehyde; BBL011956; BDBM50177405; MFCD08702848; NSC403658; s3071; STK199262; AKOS000118929; Tox21_113534_1; CCG-266230; CS-W020052; Vanillin; tested according to Ph.Eur.; NCGC00091645-01; NCGC00091645-02; NCGC00091645-04; NCGC00091645-05; NCGC00091645-07; NCGC00254468-01; NCGC00259474-01; Vanillin; natural; >=97%; FCC; FG; AC-10370; BP-10602; NCI60_001085; SMR000156285; SY224451; Vanillin 1000 microg/mL in Acetonitrile; Vanillin; JIS special grade; >=98.0%; Vanillin; Vetec(TM) reagent grade; 98%; 3-Methoxy-4-hydroxybenzaldehyde (vanillin); DB-003805; AM20060497; CS-0694801; H0264; NS00009754; SW219190-1; V0080; EN300-18281; vanillin (3-methoxy-4-hydroxy- benzaldehyde); A19444; C00755; D00091; Q33495; 4-Hydroxy-3-methoxybenzaldehyde inclusion complex; Vanillin (83 degrees C) Melting Point Standard; 4-hydroxy-3-methoxy-Benzaldehyde-5-chlorovanillin; 4-hydroxy-3-methoxybenzaldehyde (ACD/Name 4.0); AC-907/21098004; Q-100102; Vanillin; TraceCERT(R); certified reference material; Z57772449; F2190-0587; Vanillin; European Pharmacopoeia (EP) Reference Standard; Mettler-Toledo Calibration substance ME 51143093; Vanillin; Vanillin; United States Pharmacopeia (USP) Reference Standard; NSC 15351;NSC-15351; NSC15351 pound>>4-Hydroxy-3-methoxybenzaldehyde; Vanillin; Pharmaceutical Secondary Standard; Certified Reference Material; InChI=1/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5;10H;1H; Vanillin Melting Point Standard; United States Pharmacopeia (USP) Reference Standard; Mettler-Toledo Calibration substance ME 51143093; Vanillin; traceable to primary standards (LGC); Vanillin melting point standard; Pharmaceutical Secondary Standard; Certified Reference Material]

InChI Key

MWOOGOJBHIARFG-UHFFFAOYSA-N

InChI

InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3

IUPAC Name

4-hydroxy-3-methoxybenzaldehyde

CAS Number

N/A (Not available)

Structure Information

Chemical Structure Visualization

SMILES Notation

2D Molecular Drawing

Carbon (C)

Hydrogen (H)

Oxygen (O)

Nitrogen (N)

Sulfur (S)

SDF

19 19 0 0 0 0 0 0 0 0999 V2000
-2.4897 -1.7620 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1468 -0.3800 -0.0452 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8331 0.113...

Download SDF File (1654 bytes)

Experimental Data

Activity Data

Target Ion Channel

5-hydroxytryptamine receptor 3 (Serotonin type 3 receptor)

Uniprot Accession Number

P46098

Function

Agonist

Species

Homo sapiens (Human)

IC₅₀

IC₅₀: 4744000 nM

EC₅₀

N/A (Not available)

K_i

N/A (Not available)

K_d

N/A (Not available)

Inhibition

N/A (Not available)

Experimental Conditions

pH 7.2

Holding Potential

Not mention mV

Temperature

Not mention

Test Method

Patch-clamping

Test Species

Xenopus laevis oocyte

Binding Information

Binding Site

Not specified

Binding Site Residue

Not specified

Disease Information

Related Disease

Not specified

References

DOI

10.1016/j.bbrc.2015.09.074

URL

N/A (Not available)

PMID

26456648

Patent

N/A (Not available)

Computed Properties

Heavy Atom Count

Rotatable Bonds

logP

1.2133

Complexity

40.0463

TPSA (Å²)

46.53

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