2-[(2-aminophenyl)amino]ethan-1-ol hydrochloride

• ChemBase ID: 233989
• Molecular Formular: C8H13ClN2O
• Molecular Mass: 188.65462
• Monoisotopic Mass: 188.07164073
• SMILES: c1(c(N)cccc1)NCCO.Cl
• Canonical SMILES: OCCNc1ccccc1N.Cl
• InChI: InChI=1S/C8H12N2O.ClH/c9-7-3-1-2-4-8(7)10-5-6-11;/h1-4,10-11H,5-6,9H2;1H
• InChIKey: QWAKCGWFHCRXBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-aminophenyl)amino]ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-[(2-aminophenyl)amino]ethanol hydrochloride
• Synonyms: 2-[(2-aminophenyl)amino]ethanol hydrochloride

Database IDs

• CAS Number: 4926-58-3
• MDL Number: MFCD08447145
• PubChem SID: 164289899
• PubChem CID: 42614283

CALCULATED PROPERTIES

• Acid pKa: 15.588337
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.12451224
• LogD (pH = 7.4): -0.073692076
• Log P: -0.07300402
• Molar Refractivity: 47.2445 cm^3
• Polarizability: 16.909561 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): -0.35

Product Information

• Purity: 95%
• Salt Data: HCl