2-(pentan-3-yl)-1H-1,3-benzodiazole

• ChemBase ID: 256539
• Molecular Formular: C12H16N2
• Molecular Mass: 188.26884
• Monoisotopic Mass: 188.13134852
• SMILES: n1c([nH]c2c1cccc2)C(CC)CC
• Canonical SMILES: CCC(c1nc2c([nH]1)cccc2)CC
• InChI: InChI=1S/C12H16N2/c1-3-9(4-2)12-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3,(H,13,14)
• InChIKey: QLXNYVPEFIFJIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pentan-3-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(pentan-3-yl)-1H-1,3-benzodiazole
• Synonyms: 2-(1-ethylpropyl)-1H-benzimidazole

Database IDs

• MDL Number: MFCD04350273
• PubChem SID: 164312449
• PubChem CID: 962419

CALCULATED PROPERTIES

• Acid pKa: 12.4083805
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9220574
• LogD (pH = 7.4): 3.4976327
• Log P: 3.5152283
• Molar Refractivity: 57.8126 cm^3
• Polarizability: 23.852932 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.82

Product Information

• Purity: 95%