4-[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]butanoic acid

• ChemBase ID: 31503
• Molecular Formular: C14H18N2O2
• Molecular Mass: 246.30492
• Monoisotopic Mass: 246.13682783
• SMILES: c1(nc2c(n1CCCC(=O)O)cccc2)C(C)C
• Canonical SMILES: OC(=O)CCCn1c(nc2c1cccc2)C(C)C
• InChI: InChI=1S/C14H18N2O2/c1-10(2)14-15-11-6-3-4-7-12(11)16(14)9-5-8-13(17)18/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,17,18)
• InChIKey: HOROAWFPYVLWPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]butanoic acid
• IUPAC Traditional name: 4-(2-isopropyl-1,3-benzodiazol-1-yl)butanoic acid
• Synonyms: 4-(2-Isopropyl-benzoimidazol-1-yl)-butyric acid

Database IDs

• MDL Number: MFCD08277428
• PubChem SID: 160994810
• PubChem CID: 20111616

CALCULATED PROPERTIES

• Acid pKa: 4.666267
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5876813
• LogD (pH = 7.4): 0.3130787
• Log P: 1.6251163
• Molar Refractivity: 69.0463 cm^3
• Polarizability: 27.964937 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false