2-methyl-1-[4-(propan-2-yl)phenyl]-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 35781
• Molecular Formular: C18H18N2O2
• Molecular Mass: 294.34772
• Monoisotopic Mass: 294.13682783
• SMILES: c1(n(c2c(n1)cc(C(=O)O)cc2)c1ccc(cc1)C(C)C)C
• Canonical SMILES: CC(c1ccc(cc1)n1c(C)nc2c1ccc(c2)C(=O)O)C
• InChI: InChI=1S/C18H18N2O2/c1-11(2)13-4-7-15(8-5-13)20-12(3)19-16-10-14(18(21)22)6-9-17(16)20/h4-11H,1-3H3,(H,21,22)
• InChIKey: BTLSWBMEMDCLOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-[4-(propan-2-yl)phenyl]-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 1-(4-isopropylphenyl)-2-methyl-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 1-(4-Isopropylphenyl)-2-methyl-1H-benzimidazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD02939959
• PubChem SID: 160999088
• PubChem CID: 5048739

CALCULATED PROPERTIES

• Acid pKa: 2.3274572
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8385113
• LogD (pH = 7.4): 0.7291218
• Log P: 1.9328893
• Molar Refractivity: 95.8498 cm^3
• Polarizability: 34.48536 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false