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

• ChemBase ID: 263949
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: n1c(n(c2c1cccc2)CCCO)C
• Canonical SMILES: OCCCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C11H14N2O/c1-9-12-10-5-2-3-6-11(10)13(9)7-4-8-14/h2-3,5-6,14H,4,7-8H2,1H3
• InChIKey: AVQKXBGLPLDTAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12186738
• PubChem SID: 164319859
• PubChem CID: 43509777

CALCULATED PROPERTIES

• Acid pKa: 15.923066
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2927364
• LogD (pH = 7.4): 0.95230305
• Log P: 0.97610253
• Molar Refractivity: 55.4636 cm^3
• Polarizability: 22.487823 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.331

Product Information

• Purity: 95%