1,2,4-triazine-3-carboxylic acid

• ChemBase ID: 806218
• Molecular Formular: C4H3N3O2
• Molecular Mass: 125.08552
• Monoisotopic Mass: 125.02252635
• SMILES: n1nc(ncc1)C(=O)O
• Canonical SMILES: OC(=O)c1nccnn1
• InChI: InChI=1S/C4H3N3O2/c8-4(9)3-5-1-2-6-7-3/h1-2H,(H,8,9)
• InChIKey: OKVCKNCXOXSKPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-triazine-3-carboxylic acid
• IUPAC Traditional name: 1,2,4-triazine-3-carboxylic acid
• Synonyms: 1,2,4-TRIAZINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 6498-04-0

CALCULATED PROPERTIES

• Acid pKa: 1.9602263
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.0974493
• LogD (pH = 7.4): -4.4075546
• Log P: -0.8224088
• Molar Refractivity: 29.5027 cm^3
• Polarizability: 10.194633 Å^3
• Polar Surface Area: 75.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%