methyl 4,6-dichloropyridazine-3-carboxylate

• ChemBase ID: 68750
• Molecular Formular: C6H4Cl2N2O2
• Molecular Mass: 207.01416
• Monoisotopic Mass: 205.96498274
• SMILES: c1(c(cc(nn1)Cl)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1nnc(cc1Cl)Cl
• InChI: InChI=1S/C6H4Cl2N2O2/c1-12-6(11)5-3(7)2-4(8)9-10-5/h2H,1H3
• InChIKey: MZEVRGMQXLNKEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,6-dichloropyridazine-3-carboxylate
• IUPAC Traditional name: methyl 4,6-dichloropyridazine-3-carboxylate
• Synonyms: Methyl 4,6-dichloropyridazine-3-carboxylate; 4,6-Dichloro-4-(methoxycarbonyl)pyridazine

Database IDs

• CAS Number: 372118-01-9
• MDL Number: MFCD09953612
• PubChem SID: 162034480
• PubChem CID: 17848322

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3933972
• LogD (pH = 7.4): 1.3933972
• Log P: 1.3933972
• Molar Refractivity: 46.0886 cm^3
• Polarizability: 17.085306 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%