6-amino-1,3,5-triazine-2,4-diol

• ChemBase ID: 107916
• Molecular Formular: C3H4N4O2
• Molecular Mass: 128.08946
• Monoisotopic Mass: 128.03342539
• SMILES: Nc1nc(O)nc(O)n1
• Canonical SMILES: Nc1nc(O)nc(n1)O
• InChI: InChI=1S/C3H4N4O2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9)
• InChIKey: YSKUZVBSHIWEFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1,3,5-triazine-2,4-diol
• IUPAC Traditional name: ammelide
• Synonyms: AMMELIDE

Database IDs

• CAS Number: 645-93-2
• PubChem SID: 162095476
• PubChem CID: 12584

CALCULATED PROPERTIES

• Acid pKa: 13.938555
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.45603338
• LogD (pH = 7.4): 0.45603344
• Log P: 0.4560335
• Molar Refractivity: 31.0218 cm^3
• Polarizability: 10.250583 Å^3
• Polar Surface Area: 105.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05205467

MP Biomedicals Rare Chemical collection