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

• ChemBase ID: 113237
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: n1c(n(c2c1cccc2)CC=C)CO
• Canonical SMILES: C=CCn1c(CO)nc2c1cccc2
• InChI: InChI=1S/C11H12N2O/c1-2-7-13-10-6-4-3-5-9(10)12-11(13)8-14/h2-6,14H,1,7-8H2
• InChIKey: WCFBNPLGHKARRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(prop-2-en-1-yl)-1H-1,3-benzodiazol-2-yl]methanol
• IUPAC Traditional name: [1-(prop-2-en-1-yl)-1,3-benzodiazol-2-yl]methanol
• Synonyms: (1-Allyl-1H-benzoimidazol-2-yl)-methanol; (1-allyl-1H-benzimidazol-2-yl)methanol

Database IDs

• CAS Number: 300706-95-0
• MDL Number: MFCD00964478
• PubChem SID: 162098338
• PubChem CID: 718196

CALCULATED PROPERTIES

• Acid pKa: 13.970181
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4733852
• LogD (pH = 7.4): 1.5196213
• Log P: 1.5202466
• Molar Refractivity: 55.1708 cm^3
• Polarizability: 22.416073 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.852
• Hydrophobicity(logP): 1.317

Product Information

• Purity: 95%; 95+%