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

• ChemBase ID: 113338
• Molecular Formular: C17H18N2O
• Molecular Mass: 266.33762
• Monoisotopic Mass: 266.14191321
• SMILES: n1(c(nc2c1cccc2)CCCO)Cc1ccccc1
• Canonical SMILES: OCCCc1nc2c(n1Cc1ccccc1)cccc2
• InChI: InChI=1S/C17H18N2O/c20-12-6-11-17-18-15-9-4-5-10-16(15)19(17)13-14-7-2-1-3-8-14/h1-5,7-10,20H,6,11-13H2
• InChIKey: VKBZBWPMGQXAGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 121356-81-8
• MDL Number: MFCD01559260
• PubChem SID: 162098800
• PubChem CID: 2872475

CALCULATED PROPERTIES

• Acid pKa: 15.95817
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.490005
• LogD (pH = 7.4): 3.0240297
• Log P: 3.0391438
• Molar Refractivity: 80.0751 cm^3
• Polarizability: 32.122498 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.508

Product Information

• Purity: 95+%