1-methyl-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 277627
• Molecular Formular: C10H7F3N2O2
• Molecular Mass: 244.1699896
• Monoisotopic Mass: 244.04596213
• SMILES: c1(nc2c(n1C)ccc(C(=O)O)c2)C(F)(F)F
• Canonical SMILES: OC(=O)c1ccc2c(c1)nc(n2C)C(F)(F)F
• InChI: InChI=1S/C10H7F3N2O2/c1-15-7-3-2-5(8(16)17)4-6(7)14-9(15)10(11,12)13/h2-4H,1H3,(H,16,17)
• InChIKey: HTJCOPJZCYJCMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 1-methyl-2-(trifluoromethyl)-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 1-methyl-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD11179667
• PubChem SID: 164333537
• PubChem CID: 43140454

CALCULATED PROPERTIES

• Acid pKa: 3.799823
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.68837094
• LogD (pH = 7.4): -0.86882573
• Log P: 2.3961563
• Molar Refractivity: 52.5723 cm^3
• Polarizability: 19.974361 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254 - 256°C
• Hydrophobicity(logP): 2.562

Product Information

• Purity: 95%