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

• ChemBase ID: 114673
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: n1c([nH]c2c1cccc2)C(O)CC
• Canonical SMILES: CCC(c1nc2c([nH]1)cccc2)O
• InChI: InChI=1S/C10H12N2O/c1-2-9(13)10-11-7-5-3-4-6-8(7)12-10/h3-6,9,13H,2H2,1H3,(H,11,12)
• InChIKey: VWVCKMRVMBKZSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,3-benzodiazol-2-yl)propan-1-ol
• IUPAC Traditional name: 1-(1H-1,3-benzodiazol-2-yl)propan-1-ol
• Synonyms: 1-(1H-Benzimidazol-2-yl)propan-1-ol

Database IDs

• CAS Number: 4857-00-5
• MDL Number: MFCD08163406
• PubChem SID: 162100664
• PubChem CID: 16451104

CALCULATED PROPERTIES

• Acid pKa: 11.113228
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5946947
• LogD (pH = 7.4): 1.6556917
• Log P: 1.6566073
• Molar Refractivity: 50.1293 cm^3
• Polarizability: 20.804523 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.876

Product Information

• Purity: 90+%