4-(aminomethyl)benzene-1,2-diol hydrochloride

• ChemBase ID: 281104
• Molecular Formular: C7H10ClNO2
• Molecular Mass: 175.6128
• Monoisotopic Mass: 175.04000625
• SMILES: c1(c(ccc(c1)CN)O)O.Cl
• Canonical SMILES: NCc1ccc(c(c1)O)O.Cl
• InChI: InChI=1S/C7H9NO2.ClH/c8-4-5-1-2-6(9)7(10)3-5;/h1-3,9-10H,4,8H2;1H
• InChIKey: LFRARYNEDYNCOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)benzene-1,2-diol hydrochloride
• IUPAC Traditional name: 3,4-dihydroxybenzylamine hydrochloride
• Synonyms: 4-(aminomethyl)benzene-1,2-diol hydrochloride

Database IDs

• MDL Number: MFCD20441599
• PubChem SID: 180666635
• PubChem CID: 13343563

CALCULATED PROPERTIES

• Acid pKa: 9.6087055
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.431261
• LogD (pH = 7.4): -1.1798811
• Log P: -0.066084325
• Molar Refractivity: 38.4932 cm^3
• Polarizability: 14.901589 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): -0.17

Product Information

• Purity: 95%