(1-butyl-1H-1,3-benzodiazol-2-yl)methanol

• ChemBase ID: 255798
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: n1c(n(c2c1cccc2)CCCC)CO
• Canonical SMILES: CCCCn1c(CO)nc2c1cccc2
• InChI: InChI=1S/C12H16N2O/c1-2-3-8-14-11-7-5-4-6-10(11)13-12(14)9-15/h4-7,15H,2-3,8-9H2,1H3
• InChIKey: YKBVLHMDODYGIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-butyl-1H-1,3-benzodiazol-2-yl)methanol
• IUPAC Traditional name: (1-butyl-1,3-benzodiazol-2-yl)methanol
• Synonyms: (1-butyl-1H-benzimidazol-2-yl)methanol

Database IDs

• MDL Number: MFCD01942986
• PubChem SID: 164311708
• PubChem CID: 2879783

CALCULATED PROPERTIES

• Molar Refractivity: 59.8817 cm^3
• Polarizability: 24.413624 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.974265
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0625098
• LogD (pH = 7.4): 2.1122205
• Log P: 2.1128957

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.13

Product Information

• Purity: 95%