2-(aminomethyl)-4-methoxyphenol hydrochloride

• ChemBase ID: 274847
• Molecular Formular: C8H12ClNO2
• Molecular Mass: 189.63938
• Monoisotopic Mass: 189.05565631
• SMILES: c1(c(ccc(c1)OC)O)CN.Cl
• Canonical SMILES: COc1ccc(c(c1)CN)O.Cl
• InChI: InChI=1S/C8H11NO2.ClH/c1-11-7-2-3-8(10)6(4-7)5-9;/h2-4,10H,5,9H2,1H3;1H
• InChIKey: NSZHUAYDQUDMDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-4-methoxyphenol hydrochloride
• IUPAC Traditional name: 2-(aminomethyl)-4-methoxyphenol hydrochloride
• Synonyms: 2-(aminomethyl)-4-methoxyphenol hydrochloride

Database IDs

• MDL Number: MFCD18838996
• PubChem SID: 164330757
• PubChem CID: 54593396

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 8.710019
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3505955
• LogD (pH = 7.4): -1.4304866
• Log P: -0.32421726
• Molar Refractivity: 42.9755 cm^3
• Polarizability: 16.810696 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 0.476

Product Information

• Purity: 95%