3,6-dichloro-5-methoxy-1,2,4-triazine

• ChemBase ID: 801507
• Molecular Formular: C4H3Cl2N3O
• Molecular Mass: 179.99212
• Monoisotopic Mass: 178.96531709
• SMILES: n1nc(nc(c1Cl)OC)Cl
• Canonical SMILES: COc1nc(Cl)nnc1Cl
• InChI: InChI=1S/C4H3Cl2N3O/c1-10-3-2(5)8-9-4(6)7-3/h1H3
• InChIKey: XWUUNLPBZYAFMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dichloro-5-methoxy-1,2,4-triazine
• IUPAC Traditional name: 3,6-dichloro-5-methoxy-1,2,4-triazine
• Synonyms: 3,6-DICHLORO-5-METHOXY-1,2,4-TRIAZINE

Database IDs

• CAS Number: 57857-39-3

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.239524
• LogD (pH = 7.4): 1.239524
• Log P: 1.239524
• Molar Refractivity: 40.727 cm^3
• Polarizability: 14.43566 Å^3
• Polar Surface Area: 47.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%