2-[(1H-1,3-benzodiazol-2-yl)amino]propan-1-ol

• ChemBase ID: 271891
• Molecular Formular: C10H13N3O
• Molecular Mass: 191.22972
• Monoisotopic Mass: 191.10586205
• SMILES: c1(nc2c([nH]1)cccc2)NC(CO)C
• Canonical SMILES: OCC(Nc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C10H13N3O/c1-7(6-14)11-10-12-8-4-2-3-5-9(8)13-10/h2-5,7,14H,6H2,1H3,(H2,11,12,13)
• InChIKey: NWPXPADGNDEEJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1H-1,3-benzodiazol-2-yl)amino]propan-1-ol
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-ylamino)propan-1-ol
• Synonyms: 2-(1H-1,3-benzodiazol-2-ylamino)propan-1-ol

Database IDs

• MDL Number: MFCD12768750
• PubChem SID: 164327801
• PubChem CID: 50987510

CALCULATED PROPERTIES

• Acid pKa: 12.396913
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.007508735
• LogD (pH = 7.4): 1.0188577
• Log P: 1.1430051
• Molar Refractivity: 55.3467 cm^3
• Polarizability: 21.925308 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 1.581

Product Information

• Purity: 95%