4-(aminomethyl)-2-methoxyphenol hydrochloride

• ChemBase ID: 34850
• Molecular Formular: C8H12ClNO2
• Molecular Mass: 189.63938
• Monoisotopic Mass: 189.05565631
• SMILES: c1c(cc(c(c1)O)OC)CN.Cl
• Canonical SMILES: COc1cc(CN)ccc1O.Cl
• InChI: InChI=1S/C8H11NO2.ClH/c1-11-8-4-6(5-9)2-3-7(8)10;/h2-4,10H,5,9H2,1H3;1H
• InChIKey: PUDMGOSXPCMUJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-2-methoxyphenol hydrochloride
• IUPAC Traditional name: vanillylamine hydrochloride
• Synonyms: Vanillylamine hydrochloride; 4-Hydroxy-3-methoxybenzylamine hydrochloride; 4-(Aminomethyl)-2-methoxyphenol hydrochloride; 4-(Aminomethyl)-2-methoxyphenol Hydrochloride; 3-Methoxy-4-hydroxybenzylamine Hydrochloride; α-Aminocreosol Hydrochloride; Vanillylamine Hydrochloride; 4-Hydroxy-3-methoxybenzylamine hydrochloride; 5-(Aminomethyl)-2-hydroxyanisole hydrochloride; (4-Hydroxy-3-methoxyphenyl)methylamine hydrochloride; 4-Hydroxy-3-methoxybenzylamine hydrochloride; 4-Hydroxy-3-MethoxybenzylaMinehydrochloride; 4-羟基-3-甲氧基苄胺 盐酸盐; 香兰素胺 盐酸盐; 4-羟基-3-甲氧基苄胺盐酸盐

Database IDs

• CAS Number: 7149-10-2
• EC Number: 230-468-3
• MDL Number: MFCD00012864
• Beilstein Number: 3915418
• PubChem SID: 160998157; 24895588
• PubChem CID: 165576

CALCULATED PROPERTIES

• Acid pKa: 10.098778
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3403902
• LogD (pH = 7.4): -1.3320525
• Log P: 0.199899
• Molar Refractivity: 42.9755 cm^3
• Polarizability: 16.812885 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 215 - 217°C; 219-221 °C (dec.)(lit.); 219-221°C; 228-230°C; ca 220°C dec.
• Hydrophobicity(logP): 0.276

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Irritant/Store under Argon; Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Linear Formula: HOC6H3(OCH3)CH2NH2 · HCl

DETAILS

MP Biomedicals - 05213657

MP Biomedicals Rare Chemical collection

Sigma Aldrich - H36605

Packaging
1 g in glass bottle

Toronto Research Chemicals - V097600

A metabolite of Capsaicin.

REFERENCES

• Iwai, K., et al.: Agric. Biol. Chem., 41, 1877 (1977)
• Menke, F., et al.: Plant. Physiol., 119, 1289 (1977)
• Zaldivar, J., et al.: Biotechnol. Bioeng., 65, 24 (1977)
• Dixon, R., et al.: Nature, 411, 843 (1977)