ethyl 6-chloropyridazine-3-carboxylate

• ChemBase ID: 66846
• Molecular Formular: C7H7ClN2O2
• Molecular Mass: 186.59568
• Monoisotopic Mass: 186.01960515
• SMILES: c1(ccc(nn1)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(nn1)Cl
• InChI: InChI=1S/C7H7ClN2O2/c1-2-12-7(11)5-3-4-6(8)10-9-5/h3-4H,2H2,1H3
• InChIKey: GVSVPKDEHFOXSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-chloropyridazine-3-carboxylate
• IUPAC Traditional name: ethyl 6-chloropyridazine-3-carboxylate
• Synonyms: ethyl 6-chloropyridazine-3-carboxylate; 6-chloro-3-pyridazinecarboxylic acid ethyl ester; Ethyl 6-chloro-3-pyridazinecarboxylate

Database IDs

• CAS Number: 75680-92-1
• MDL Number: MFCD09908168
• PubChem SID: 162032582
• PubChem CID: 10352425

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1461605
• LogD (pH = 7.4): 1.1461605
• Log P: 1.1461605
• Molar Refractivity: 46.0324 cm^3
• Polarizability: 16.883202 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.152

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%; min 98%