1,4-dichloropyrido[3,4-d]pyridazine

• ChemBase ID: 64671
• Molecular Formular: C7H3Cl2N3
• Molecular Mass: 200.02482
• Monoisotopic Mass: 198.97040247
• SMILES: c12c(nnc(c1ccnc2)Cl)Cl
• Canonical SMILES: Clc1nnc(c2c1cncc2)Cl
• InChI: InChI=1S/C7H3Cl2N3/c8-6-4-1-2-10-3-5(4)7(9)12-11-6/h1-3H
• InChIKey: LMVNXZZDBBSCSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dichloropyrido[3,4-d]pyridazine
• IUPAC Traditional name: 1,4-dichloropyrido[3,4-d]pyridazine
• Synonyms: 1,4-Dichloropyrido[4,3-d]pyridazine

Database IDs

• CAS Number: 14490-19-8
• MDL Number: MFCD09839782
• PubChem SID: 162030410
• PubChem CID: 12224497

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1951504
• LogD (pH = 7.4): 1.1960402
• Log P: 1.1960515
• Molar Refractivity: 49.7899 cm^3
• Polarizability: 19.102253 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%