methyl 2-(4,5-dichloro-6-oxo-1,6-dihydropyridazin-1-yl)benzoate

• ChemBase ID: 254096
• Molecular Formular: C12H8Cl2N2O3
• Molecular Mass: 299.10952
• Monoisotopic Mass: 297.99119749
• SMILES: n1(c(=O)c(c(cn1)Cl)Cl)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1n1ncc(c(c1=O)Cl)Cl
• InChI: InChI=1S/C12H8Cl2N2O3/c1-19-12(18)7-4-2-3-5-9(7)16-11(17)10(14)8(13)6-15-16/h2-6H,1H3
• InChIKey: NFNPKRNFGIKDBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4,5-dichloro-6-oxo-1,6-dihydropyridazin-1-yl)benzoate
• IUPAC Traditional name: methyl 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate
• Synonyms: methyl 2-(4,5-dichloro-6-oxopyridazin-1(6H)-yl)benzoate

Database IDs

• MDL Number: MFCD11099390
• PubChem SID: 164310006
• PubChem CID: 39869446

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6537101
• LogD (pH = 7.4): 2.6537101
• Log P: 2.6537101
• Molar Refractivity: 72.2431 cm^3
• Polarizability: 26.906862 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 2.021

Product Information

• Purity: 95%