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

• ChemBase ID: 61396
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)CO
• Canonical SMILES: OCc1nc2c(n1C(C)C)cccc2
• InChI: InChI=1S/C11H14N2O/c1-8(2)13-10-6-4-3-5-9(10)12-11(13)7-14/h3-6,8,14H,7H2,1-2H3
• InChIKey: IJXQWUGHKOHMKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methanol
• IUPAC Traditional name: (1-isopropyl-1,3-benzodiazol-2-yl)methanol
• Synonyms: (1-Isopropyl-1H-benzimidazol-2-yl)methanol

Database IDs

• CAS Number: 305347-19-7
• MDL Number: MFCD01942611
• PubChem SID: 162027137
• PubChem CID: 755520

CALCULATED PROPERTIES

• Acid pKa: 13.971413
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5144998
• LogD (pH = 7.4): 1.56174
• Log P: 1.5623797
• Molar Refractivity: 55.1755 cm^3
• Polarizability: 22.567225 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.993

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%