2-(1H-1,3-benzodiazol-2-ylmethyl)-2-ethylbutanoic acid

• ChemBase ID: 279671
• Molecular Formular: C14H18N2O2
• Molecular Mass: 246.30492
• Monoisotopic Mass: 246.13682783
• SMILES: c1(nc2c([nH]1)cccc2)CC(C(=O)O)(CC)CC
• Canonical SMILES: CCC(C(=O)O)(Cc1nc2c([nH]1)cccc2)CC
• InChI: InChI=1S/C14H18N2O2/c1-3-14(4-2,13(17)18)9-12-15-10-7-5-6-8-11(10)16-12/h5-8H,3-4,9H2,1-2H3,(H,15,16)(H,17,18)
• InChIKey: ZHYFUCWUPRPUDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-ylmethyl)-2-ethylbutanoic acid
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-ylmethyl)-2-ethylbutanoic acid
• Synonyms: 2-(1H-benzimidazol-2-ylmethyl)-2-ethylbutanoic acid

Database IDs

• MDL Number: MFCD08444747
• PubChem SID: 164335581
• PubChem CID: 16228185

CALCULATED PROPERTIES

• Acid pKa: 4.5041695
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0524282
• LogD (pH = 7.4): 0.50167865
• Log P: 2.1961544
• Molar Refractivity: 68.58 cm^3
• Polarizability: 28.045813 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.862

Product Information

• Purity: 95%