3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazine-6-carboxylic acid

• ChemBase ID: 245066
• Molecular Formular: C4H3N3O4
• Molecular Mass: 157.08432
• Monoisotopic Mass: 157.01235559
• SMILES: c1(n[nH]c(=O)[nH]c1=O)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C4H3N3O4/c8-2-1(3(9)10)6-7-4(11)5-2/h(H,9,10)(H2,5,7,8,11)
• InChIKey: PLKNGGRZZIWWLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazine-6-carboxylic acid
• IUPAC Traditional name: 3,5-dioxo-2,4-dihydro-1,2,4-triazine-6-carboxylic acid
• Synonyms: 3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazine-6-carboxylic acid

Database IDs

• MDL Number: MFCD00227660
• PubChem SID: 164300976
• PubChem CID: 5073653

CALCULATED PROPERTIES

• Acid pKa: 2.1063492
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.0624967
• LogD (pH = 7.4): -4.563083
• Log P: -0.90507793
• Molar Refractivity: 30.3065 cm^3
• Polarizability: 11.482185 Å^3
• Polar Surface Area: 107.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): -1.1

Product Information

• Purity: 95%