(1-propyl-1H-1,3-benzodiazol-2-yl)methanol

• ChemBase ID: 113236
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: n1c(n(c2c1cccc2)CCC)CO
• Canonical SMILES: CCCn1c(CO)nc2c1cccc2
• InChI: InChI=1S/C11H14N2O/c1-2-7-13-10-6-4-3-5-9(10)12-11(13)8-14/h3-6,14H,2,7-8H2,1H3
• InChIKey: URDDBBVSKFVSAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-propyl-1H-1,3-benzodiazol-2-yl)methanol
• IUPAC Traditional name: (1-propyl-1,3-benzodiazol-2-yl)methanol
• Synonyms: (1-Propyl-1H-benzimidazol-2-yl)methanol

Database IDs

• CAS Number: 332899-55-5
• MDL Number: MFCD01455402
• PubChem SID: 162097924
• PubChem CID: 763924

CALCULATED PROPERTIES

• Acid pKa: 13.974274
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6179333
• LogD (pH = 7.4): 1.6676517
• Log P: 1.6683271
• Molar Refractivity: 55.2807 cm^3
• Polarizability: 22.567343 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.145
• Hydrophobicity(logP): 1.601

Product Information

• Purity: 95%; 95+%