1,3,5-triazine-2-carboxylic acid

• ChemBase ID: 802370
• Molecular Formular: C4H3N3O2
• Molecular Mass: 125.08552
• Monoisotopic Mass: 125.02252635
• SMILES: n1c(ncnc1)C(=O)O
• Canonical SMILES: OC(=O)c1ncncn1
• InChI: InChI=1S/C4H3N3O2/c8-4(9)3-6-1-5-2-7-3/h1-2H,(H,8,9)
• InChIKey: BINQYVWLAWZYPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-triazine-2-carboxylic acid
• IUPAC Traditional name: 1,3,5-triazine-2-carboxylic acid
• Synonyms: 1,3,5-TRIAZINE-2-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 2.0745738
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.2125514
• LogD (pH = 7.4): -3.5959742
• Log P: -0.012942348
• Molar Refractivity: 29.4387 cm^3
• Polarizability: 10.193182 Å^3
• Polar Surface Area: 75.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%