4,6-dichloro-1,2-dihydro-1,3,5-triazin-2-one

• ChemBase ID: 282354
• Molecular Formular: C3HCl2N3O
• Molecular Mass: 165.96554
• Monoisotopic Mass: 164.94966703
• SMILES: n1c(nc([nH]c1=O)Cl)Cl
• Canonical SMILES: Clc1nc(Cl)[nH]c(=O)n1
• InChI: InChI=1S/C3HCl2N3O/c4-1-6-2(5)8-3(9)7-1/h(H,6,7,8,9)
• InChIKey: YKUDHBLDJYZZQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-1,2-dihydro-1,3,5-triazin-2-one
• IUPAC Traditional name: 4,6-dichloro-1H-1,3,5-triazin-2-one
• Synonyms: 4,6-dichloro-1,2-dihydro-1,3,5-triazin-2-one

Database IDs

• MDL Number: MFCD00047344
• PubChem SID: 180667885
• PubChem CID: 17724

CALCULATED PROPERTIES

• Acid pKa: 6.8564835
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.81662005
• LogD (pH = 7.4): 0.326069
• Log P: 0.8331492
• Molar Refractivity: 32.7146 cm^3
• Polarizability: 12.262032 Å^3
• Polar Surface Area: 53.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.759

Product Information

• Purity: 95%