5-hydroxy-3-methyl-1,2,4-triazine-6-carboxylic acid

• ChemBase ID: 806190
• Molecular Formular: C5H5N3O3
• Molecular Mass: 155.1115
• Monoisotopic Mass: 155.03309104
• SMILES: n1nc(nc(c1C(=O)O)O)C
• Canonical SMILES: Cc1nnc(c(n1)O)C(=O)O
• InChI: InChI=1S/C5H5N3O3/c1-2-6-4(9)3(5(10)11)8-7-2/h1H3,(H,10,11)(H,6,7,9)
• InChIKey: SFXCHQLLKLOGLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-3-methyl-1,2,4-triazine-6-carboxylic acid
• IUPAC Traditional name: 5-hydroxy-3-methyl-1,2,4-triazine-6-carboxylic acid
• Synonyms: 5-HYDROXY-3-METHYL-1,2,4-TRIAZINE-6-CARBOXYLIC ACID

Database IDs

• CAS Number: 72324-38-0

CALCULATED PROPERTIES

• Acid pKa: 2.922006
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.1989346
• LogD (pH = 7.4): -3.1670535
• Log P: 0.3752436
• Molar Refractivity: 36.3886 cm^3
• Polarizability: 12.629634 Å^3
• Polar Surface Area: 96.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%