4-methyl-2-propyl-1H-1,3-benzodiazole-6-carboxylic acid

• ChemBase ID: 161230
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: c1(cc(cc2c1nc([nH]2)CCC)C(=O)O)C
• Canonical SMILES: CCCc1nc2c([nH]1)cc(cc2C)C(=O)O
• InChI: InChI=1S/C12H14N2O2/c1-3-4-10-13-9-6-8(12(15)16)5-7(2)11(9)14-10/h5-6H,3-4H2,1-2H3,(H,13,14)(H,15,16)
• InChIKey: XWAJTVCEILFDGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-propyl-1H-1,3-benzodiazole-6-carboxylic acid
• IUPAC Traditional name: 7-methyl-2-propyl-3H-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 4-Methyl-2-propyl-6-benzimidazolecarboxylic Acid; 7-Methyl-2-propyl-1H-benzimidazole-5-carboxylic Acid; 1H-Benzimidazole-4-methyl-2-propyl-6-carboxylic Acid; 4-methyl-2-n-propyl-1h-benzimidazole-6-carboxylic acid; 4-Methyl-2-propyl-1H-benzo[d]imidazole-6-carboxylic acid

Database IDs

• CAS Number: 152628-03-0
• MDL Number: MFCD06656215
• PubChem SID: 162255365
• PubChem CID: 10262831

CALCULATED PROPERTIES

• Acid pKa: 2.9923806
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0278313
• LogD (pH = 7.4): 0.26512536
• Log P: 1.0494932
• Molar Refractivity: 60.9345 cm^3
• Polarizability: 24.179623 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Light Yellow to Tan Powder
• Melting Point: 285-287°C

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 95+%; 97%