methyl 6-chloropyridazine-3-carboxylate

• ChemBase ID: 53179
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: c1(ccc(nn1)C(=O)OC)Cl
• Canonical SMILES: COC(=O)c1ccc(nn1)Cl
• InChI: InChI=1S/C6H5ClN2O2/c1-11-6(10)4-2-3-5(7)9-8-4/h2-3H,1H3
• InChIKey: FPKXYXKLOWAIOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-chloropyridazine-3-carboxylate
• IUPAC Traditional name: methyl 6-chloropyridazine-3-carboxylate
• Synonyms: Methyl 6-chloropyridazine-3-carboxylate; 6-chloropyridazine-3-carboxylic acid methyl ester; 6-Chloro-3-(methoxycarbonyl)pyridazine

Database IDs

• CAS Number: 65202-50-8
• MDL Number: MFCD08694876
• PubChem SID: 162057942
• PubChem CID: 12379801

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7893526
• LogD (pH = 7.4): 0.7893526
• Log P: 0.7893526
• Molar Refractivity: 41.2838 cm^3
• Polarizability: 15.068789 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 0.239

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT-HARMFUL, KEEP COLD
• TSCA Listed: false

Product Information

• Purity: 95%; 97%; 98%; min 98%