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

• ChemBase ID: 801522
• Molecular Formular: C4H3N3O3
• Molecular Mass: 141.08492
• Monoisotopic Mass: 141.01744097
• SMILES: n1ncnc(c1C(=O)O)O
• Canonical SMILES: OC(=O)c1nncnc1O
• InChI: InChI=1S/C4H3N3O3/c8-3-2(4(9)10)7-6-1-5-3/h1H,(H,9,10)(H,5,6,8)
• InChIKey: QYFDZZWHZSTXCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 2.7199323
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.6612003
• LogD (pH = 7.4): -3.4459794
• Log P: 0.054290947
• Molar Refractivity: 31.7642 cm^3
• Polarizability: 10.909718 Å^3
• Polar Surface Area: 96.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%