methyl 6-chloropyridazine-4-carboxylate

• ChemBase ID: 68517
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: c1c(cc(nn1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1cnnc(c1)Cl
• InChI: InChI=1S/C6H5ClN2O2/c1-11-6(10)4-2-5(7)9-8-3-4/h2-3H,1H3
• InChIKey: QYQHGLKSLGUINZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-chloropyridazine-4-carboxylate
• IUPAC Traditional name: methyl 6-chloropyridazine-4-carboxylate
• Synonyms: Methyl 6-chloropyridazine-4-carboxylate

Database IDs

• CAS Number: 1093860-48-0
• MDL Number: MFCD16660968
• PubChem SID: 162034248
• PubChem CID: 45790080

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6035022
• LogD (pH = 7.4): 0.6035023
• Log P: 0.6035023
• Molar Refractivity: 41.6558 cm^3
• Polarizability: 15.062522 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%