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

• ChemBase ID: 61362
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: n1c([nH]c2c1cccc2)CCCO
• Canonical SMILES: OCCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C10H12N2O/c13-7-3-6-10-11-8-4-1-2-5-9(8)12-10/h1-2,4-5,13H,3,6-7H2,(H,11,12)
• InChIKey: CQFSGSFSOWEIGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-yl)propan-1-ol
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-yl)propan-1-ol
• Synonyms: 3-(1H-Benzimidazol-2-yl)propan-1-ol; 2-(3-Hydroxypropyl)-1H-benzimidazole 97%; 3-(1H-Benzimidazol-2-yl)propan-1-ol; 3-(1H-Benzoimidazol-2-yl)-propan-1-ol; 2-(γ-HYDROXYPROPYL) BENZIMIDAZOLE

Database IDs

• CAS Number: 2403-66-9
• MDL Number: MFCD00022688
• PubChem SID: 162027103
• PubChem CID: 75470

CALCULATED PROPERTIES

• Acid pKa: 12.535317
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.4129842
• LogD (pH = 7.4): 1.0676105
• Log P: 1.0909946
• Molar Refractivity: 50.5658 cm^3
• Polarizability: 20.724876 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-166°C
• Partition Coefficient: 1.33

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%

DETAILS

MP Biomedicals - 05215563

MP Biomedicals Rare Chemical collection