2-methyl-2-(1H-1,2,4-triazol-1-yl)propanoic acid

• ChemBase ID: 39972
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: C(n1ncnc1)(C(=O)O)(C)C
• Canonical SMILES: OC(=O)C(n1ncnc1)(C)C
• InChI: InChI=1S/C6H9N3O2/c1-6(2,5(10)11)9-4-7-3-8-9/h3-4H,1-2H3,(H,10,11)
• InChIKey: XCYWDFDMXREMCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(1H-1,2,4-triazol-1-yl)propanoic acid
• IUPAC Traditional name: 2-methyl-2-(1,2,4-triazol-1-yl)propanoic acid
• Synonyms: 2-Methyl-2-(1H-1,2,4-triazol-1-yl)propanoic acid

Database IDs

• CAS Number: 303148-48-3
• MDL Number: MFCD00202110
• PubChem SID: 161003279
• PubChem CID: 2766760

CALCULATED PROPERTIES

• Acid pKa: 3.3838627
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.994375
• LogD (pH = 7.4): -3.2331243
• Log P: -0.07343253
• Molar Refractivity: 49.4273 cm^3
• Polarizability: 14.243782 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 150 °C; 147-150°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%