3,6-dichloro-4-(pyridin-4-yl)pyridazine

• ChemBase ID: 63289
• Molecular Formular: C9H5Cl2N3
• Molecular Mass: 226.0621
• Monoisotopic Mass: 224.98605254
• SMILES: n1nc(Cl)cc(c2ccncc2)c1Cl
• Canonical SMILES: Clc1nnc(c(c1)c1ccncc1)Cl
• InChI: InChI=1S/C9H5Cl2N3/c10-8-5-7(9(11)14-13-8)6-1-3-12-4-2-6/h1-5H
• InChIKey: OHEFKPDASJTVDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dichloro-4-(pyridin-4-yl)pyridazine
• IUPAC Traditional name: 3,6-dichloro-4-(pyridin-4-yl)pyridazine
• Synonyms: 3,6-Dichloro-4-(pyridin-4-yl)pyridazine

Database IDs

• CAS Number: 202931-70-2
• MDL Number: MFCD11040472
• PubChem SID: 162029028
• PubChem CID: 21187503

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8346158
• LogD (pH = 7.4): 1.853552
• Log P: 1.8538
• Molar Refractivity: 58.4759 cm^3
• Polarizability: 22.50452 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%