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

• ChemBase ID: 260730
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: n1(c(nc2c1cccc2)CO)CCC(C)C
• Canonical SMILES: OCc1nc2c(n1CCC(C)C)cccc2
• InChI: InChI=1S/C13H18N2O/c1-10(2)7-8-15-12-6-4-3-5-11(12)14-13(15)9-16/h3-6,10,16H,7-9H2,1-2H3
• InChIKey: OCGZALVQRZOSBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3-methylbutyl)-1H-1,3-benzodiazol-2-yl]methanol
• IUPAC Traditional name: [1-(3-methylbutyl)-1,3-benzodiazol-2-yl]methanol
• Synonyms: [1-(3-methylbutyl)-1H-1,3-benzodiazol-2-yl]methanol

Database IDs

• MDL Number: MFCD02630594
• PubChem SID: 164316640
• PubChem CID: 763577

CALCULATED PROPERTIES

• Acid pKa: 13.974256
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3495364
• LogD (pH = 7.4): 2.3992395
• Log P: 2.3999147
• Molar Refractivity: 64.4303 cm^3
• Polarizability: 26.260008 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.529

Product Information

• Purity: 95%