4-(aminomethyl)benzene-1,3-diol

• ChemBase ID: 55499
• Molecular Formular: C7H9NO2
• Molecular Mass: 139.15186
• Monoisotopic Mass: 139.06332853
• SMILES: c1(cc(ccc1CN)O)O
• Canonical SMILES: NCc1ccc(cc1O)O
• InChI: InChI=1S/C7H9NO2/c8-4-5-1-2-6(9)3-7(5)10/h1-3,9-10H,4,8H2
• InChIKey: BJJYHNCUAZNAOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)benzene-1,3-diol
• IUPAC Traditional name: 4-(aminomethyl)benzene-1,3-diol
• Synonyms: 4-(Aminomethyl)benzene-1,3-diol hydrochloride; 4-(aminomethyl)-1,3-benzenediol

Database IDs

• CAS Number: 63452-56-2
• MDL Number: MFCD13186287; MFCD07786706
• PubChem SID: 162060262
• PubChem CID: 124993

CALCULATED PROPERTIES

• Acid pKa: 8.305572
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.4518762
• LogD (pH = 7.4): -1.306673
• Log P: -0.48743716
• Molar Refractivity: 38.4932 cm^3
• Polarizability: 14.900354 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false