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

• ChemBase ID: 25062
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: n1(c(nc2c1cccc2)C(C)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(nc2c1cccc2)C(C)C
• InChI: InChI=1S/C12H14N2O2/c1-8(2)12-13-9-5-3-4-6-10(9)14(12)7-11(15)16/h3-6,8H,7H2,1-2H3,(H,15,16)
• InChIKey: VROCWDFNBDMZGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]acetic acid
• IUPAC Traditional name: (2-isopropyl-1,3-benzodiazol-1-yl)acetic acid
• Synonyms: (2-Isopropyl-1H-benzimidazol-1-yl)acetic acid

Database IDs

• CAS Number: 797812-91-0
• MDL Number: MFCD05239272
• PubChem SID: 160988369
• PubChem CID: 1073270

CALCULATED PROPERTIES

• Acid pKa: 4.195223
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.83763355
• LogD (pH = 7.4): -0.4251519
• Log P: 0.9180737
• Molar Refractivity: 59.5919 cm^3
• Polarizability: 24.277903 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