Vanillylamine

HCID 70966

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Basic information

CAS: 1196-92-5
Standard SMILES: COc1cc(CN)ccc1O
InChIKey: WRPWWVNUCXQDQV-UHFFFAOYSA-N
Molecular formula: C8H11NO2
Average molar mass: 153.18 g/mol
Monoisotopic mass: 153.07897859

Names & identifiers

Preferred name: Vanillylamine
IUPAC: 4-(aminomethyl)-2-methoxyphenol
English name: vanillylamin
Molecular formula: C8H11NO2
Molecular weight: 153.18

Names & synonyms

Vanillylamine4-(Aminomethyl)-2-methoxyphenol1196-92-54-Hydroxy-3-methoxybenzylamine1WEZ91E3Z0CAPSIVIROL-TCHEBI:46958DTXSID90152522RefChem:193704DTXCID6075013422-450-0Phenol, 4-(aminomethyl)-2-methoxy-

Show more names

VANILLYLAMINE ( FREE BASE)2-Methoxy-4-(aminomethyl)phenolPhenol,4-(aminomethyl)-2-methoxy-3-Methoxy-4-hydroxybenzenemethanamine4-(Aminomethyl)-2-methoxyphenol , Vanillylamine

vanillylaminMFCD000445773-Methoxy-4-hydroxybenzylamine4-Aminomethyl-2-methoxy-phenolp-Cresol, .alpha.-amino-2-methoxy-(4-Hydroxy-3-methoxyphenyl)methanamine(3-Methoxy-4-hydroxyphenyl)methylamineEN300-36042

Database identifiers

CAS: 1196-92-5
PubChem CID: 70966
DTXSID: DTXSID90152522
ChEMBL: CHEMBL4593283
ChEBI: CHEBI:46958
UNII: 1WEZ91E3Z0
Nikkaji: J60.119E

Properties

Computed structural properties

XLogP: -0.2
Topological polar surface area: 55.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 119

Physicochemical properties

Melting point: 131 · 131-133 °C(Solv: ethanol (64-17-5))
Boiling point: 292.9 · 292.9±25.0 °C(Predicted)
Density: 1.161 · 1.161±0.06 g/cm3(Predicted)
solubility: DMSO (Slightly), Methanol (Slightly)
form: solid
pka: 8.98 · 8.98±0.31(Predicted)
color: Off-white
FDA UNII: 1 WEZ91E3Z0 · 1WEZ91E3Z0
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319
Precautionary statements: 305 · P305+P351+P338
HS Code: 2922290090 · 2922290090

Safety & regulation

Safety data

hs_code: 2922290090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H319
Precautionary statements: P305+P351+P338

Chemistry & industry

Applications

Uses4-Hydroxy-3-methoxybenzylamine is used in preparation of capsaicin.

Upstream & downstream products

Downstream products

Suppliers44 total

艾吉析科技（上海）有限公司17717235263 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

Sichuan Biosynce Pharmatech Co., Ltd.[email protected]

杭州品高化工有限公司0571-87658025 · [email protected]

Syntechem Co.,Ltd[email protected]

Additional notes

DefinitionChEBI: Vanillylamine is an aralkylamino compound. It is functionally related to a vanillyl alcohol. It is a conjugate base of a vanillylamine(1+).