3-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)propanoic acid

• ChemBase ID: 16584
• Molecular Formular: C6H7N3O4
• Molecular Mass: 185.13748
• Monoisotopic Mass: 185.04365572
• SMILES: c1(c(=O)[nH]c(=O)[nH]n1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1n[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C6H7N3O4/c10-4(11)2-1-3-5(12)7-6(13)9-8-3/h1-2H2,(H,10,11)(H2,7,9,12,13)
• InChIKey: FTUSGQKLNKHJQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)propanoic acid
• IUPAC Traditional name: 3-(3,5-dioxo-2,4-dihydro-1,2,4-triazin-6-yl)propanoic acid
• Synonyms: 3-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)propanoic acid; 3-(3,5-Dioxo-2,3,4,5-tetrahydro-[1,2,4]triazin-6-yl)-propionic acid

Database IDs

• CAS Number: 28280-67-3
• MDL Number: MFCD00100697
• PubChem SID: 160979891
• PubChem CID: 1241352

CALCULATED PROPERTIES

• Acid pKa: 3.7755713
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.767503
• LogD (pH = 7.4): -4.4447184
• Log P: -1.0398093
• Molar Refractivity: 39.4049 cm^3
• Polarizability: 15.0385 Å^3
• Polar Surface Area: 107.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): -1.082

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%