4-(aminomethyl)-2-(2H3)methoxyphenol hydrochloride

• ChemBase ID: 179456
• Molecular Formular: C8H12ClNO2
• Molecular Mass: 189.63938
• Monoisotopic Mass: 189.05565631
• SMILES: c1cc(c(cc1CN)OC)O.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-(^2H₃)methoxyphenol hydrochloride
• IUPAC Traditional name: 4-(aminomethyl)-2-(^2H₃)methoxyphenol hydrochloride
• Synonyms: 4-(Aminomethyl)-2-methoxyphenol-d3 Hydrochloride; 4-Hydroxy-3-methoxybenzylamine-d3 Hydrochloride; 3-Methoxy-d3-4-hydroxybenzylamine Hydrochloride; α-Aminocreosol-d3 Hydrochloride; Vanillylamine-d3 Hydrochloride

Database IDs

• PubChem SID: 164235366
• PubChem CID: 44632687

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: 16.813892 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: Off-White Solid
• Melting Point: 211-213°C (dec.)

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - V097602

A labelled 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)