3-(5-chloro-1H-1,3-benzodiazol-2-yl)propan-1-ol

• ChemBase ID: 78939
• Molecular Formular: C10H11ClN2O
• Molecular Mass: 210.66014
• Monoisotopic Mass: 210.05599066
• SMILES: n1c([nH]c2ccc(cc12)Cl)CCCO
• Canonical SMILES: OCCCc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C10H11ClN2O/c11-7-3-4-8-9(6-7)13-10(12-8)2-1-5-14/h3-4,6,14H,1-2,5H2,(H,12,13)
• InChIKey: HZDKMZDZFLQYPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-chloro-1H-1,3-benzodiazol-2-yl)propan-1-ol
• IUPAC Traditional name: 3-(5-chloro-1H-1,3-benzodiazol-2-yl)propan-1-ol
• Synonyms: 3-(5-chloro-1H-benzo[d]imidazol-2-yl)propan-1-ol; 3-(5-chloro-1h-benzoimidazol-2-yl)propan-1-ol

Database IDs

• CAS Number: 10252-89-8
• MDL Number: MFCD00117218
• PubChem SID: 162043702
• PubChem CID: 2774462

CALCULATED PROPERTIES

• Acid pKa: 12.433695
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1608022
• LogD (pH = 7.4): 1.6806914
• Log P: 1.6950393
• Molar Refractivity: 55.3706 cm^3
• Polarizability: 22.57132 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%; 97%