6-amino-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione

• ChemBase ID: 265853
• Molecular Formular: C3H4N4O2
• Molecular Mass: 128.08946
• Monoisotopic Mass: 128.03342539
• SMILES: [nH]1c(=O)c(n[nH]c1=O)N
• Canonical SMILES: Nc1n[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C3H4N4O2/c4-1-2(8)5-3(9)7-6-1/h(H2,4,6)(H2,5,7,8,9)
• InChIKey: GFJDLRANNRSMCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione
• IUPAC Traditional name: 6-amino-2,4-dihydro-1,2,4-triazine-3,5-dione
• Synonyms: 6-amino-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione; 6-AMino-1,2,4-triazine-3,5(2H,4H)-dione

Database IDs

• CAS Number: 18802-38-5
• MDL Number: MFCD01346678
• PubChem SID: 164321763
• PubChem CID: 87801

CALCULATED PROPERTIES

• Acid pKa: 5.6640034
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9352468
• LogD (pH = 7.4): -3.2459035
• Log P: -1.7119069
• Molar Refractivity: 26.9048 cm^3
• Polarizability: 10.076075 Å^3
• Polar Surface Area: 96.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 334 - 336°C
• Hydrophobicity(logP): -2.07

Product Information

• Purity: 95%; 98%