4-(4-amino-6-chloro-1,3,5-triazin-2-yl)piperazin-2-one

• ChemBase ID: 48601
• Molecular Formular: C7H9ClN6O
• Molecular Mass: 228.63896
• Monoisotopic Mass: 228.05263662
• SMILES: c1(nc(nc(n1)Cl)N)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)c1nc(N)nc(n1)Cl
• InChI: InChI=1S/C7H9ClN6O/c8-5-11-6(9)13-7(12-5)14-2-1-10-4(15)3-14/h1-3H2,(H,10,15)(H2,9,11,12,13)
• InChIKey: XEVKEQDVMRJDQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-amino-6-chloro-1,3,5-triazin-2-yl)piperazin-2-one
• IUPAC Traditional name: 4-(4-amino-6-chloro-1,3,5-triazin-2-yl)piperazin-2-one
• Synonyms: 4-(4-Amino-6-chloro-1,3,5-triazin-2-yl)-2-piperazinone

Database IDs

• MDL Number: MFCD13561897
• PubChem SID: 162053364
• PubChem CID: 53409902

CALCULATED PROPERTIES

• Acid pKa: 12.249406
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.122348696
• LogD (pH = 7.4): 0.124135785
• Log P: 0.12416413
• Molar Refractivity: 57.8757 cm^3
• Polarizability: 19.988703 Å^3
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false