3-(3,4-diamino-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)propanoic acid

• ChemBase ID: 240764
• Molecular Formular: C6H9N5O3
• Molecular Mass: 199.16736
• Monoisotopic Mass: 199.07053917
• SMILES: n1(c(=O)c(nnc1N)CCC(=O)O)N
• Canonical SMILES: Nn1c(N)nnc(c1=O)CCC(=O)O
• InChI: InChI=1S/C6H9N5O3/c7-6-10-9-3(1-2-4(12)13)5(14)11(6)8/h1-2,8H2,(H2,7,10)(H,12,13)
• InChIKey: VYHRHHFRIHCAMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-diamino-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)propanoic acid
• IUPAC Traditional name: 3-(3,4-diamino-5-oxo-1,2,4-triazin-6-yl)propanoic acid
• Synonyms: 3-(3,4-diamino-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)propanoic acid

Database IDs

• MDL Number: MFCD06362477
• PubChem SID: 164296674
• PubChem CID: 1547664

CALCULATED PROPERTIES

• Acid pKa: 4.0007524
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.1934502
• LogD (pH = 7.4): -4.8344474
• Log P: -1.794555
• Molar Refractivity: 46.0682 cm^3
• Polarizability: 17.045643 Å^3
• Polar Surface Area: 134.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): -1.505

Product Information

• Purity: 95%