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

• ChemBase ID: 113235
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: n1c(n(c2c1cccc2)CCCCC)CO
• Canonical SMILES: CCCCCn1c(CO)nc2c1cccc2
• InChI: InChI=1S/C13H18N2O/c1-2-3-6-9-15-12-8-5-4-7-11(12)14-13(15)10-16/h4-5,7-8,16H,2-3,6,9-10H2,1H3
• InChIKey: MBPKUACQBFWOCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02630593
• PubChem SID: 162097633
• PubChem CID: 3653176

CALCULATED PROPERTIES

• Acid pKa: 13.974265
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5070784
• LogD (pH = 7.4): 2.5567892
• Log P: 2.5574644
• Molar Refractivity: 64.4827 cm^3
• Polarizability: 26.260008 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.029
• Hydrophobicity(logP): 2.659

Product Information

• Purity: 95%; 95+%