5-methyl-2-phenyl-2H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 80653
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: n1(c2ccccc2)nc(C(=O)O)c(n1)C
• Canonical SMILES: OC(=O)c1nn(nc1C)c1ccccc1
• InChI: InChI=1S/C10H9N3O2/c1-7-9(10(14)15)12-13(11-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,14,15)
• InChIKey: GQYQHAGPALBYDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-phenyl-2H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 5-methyl-2-phenyl-1,2,3-triazole-4-carboxylic acid
• Synonyms: 5-Methyl-2-phenyl-2H-1,2,3-triazole-4-carboxylic acid; 4-Methyl-2-phenyl-1,2,3-triazole-5-carboxylic acid; 甲基-2-苯基-1,2,3-三唑-5-羧酸

Database IDs

• CAS Number: 22300-56-7
• MDL Number: MFCD00051653
• Beilstein Number: 177649
• PubChem SID: 162067773
• PubChem CID: 519936

CALCULATED PROPERTIES

• Acid pKa: 2.7953353
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3736405
• LogD (pH = 7.4): -2.3435361
• Log P: 1.2886
• Molar Refractivity: 65.1433 cm^3
• Polarizability: 20.630455 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200-202°C; 200-205°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%