propan-2-yl 6-chloropyridazine-3-carboxylate

• ChemBase ID: 68018
• Molecular Formular: C8H9ClN2O2
• Molecular Mass: 200.62226
• Monoisotopic Mass: 200.03525522
• SMILES: c1(ccc(nn1)Cl)C(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)c1ccc(nn1)Cl)C
• InChI: InChI=1S/C8H9ClN2O2/c1-5(2)13-8(12)6-3-4-7(9)11-10-6/h3-5H,1-2H3
• InChIKey: NRINMSGZBCRNMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 6-chloropyridazine-3-carboxylate
• IUPAC Traditional name: isopropyl 6-chloropyridazine-3-carboxylate
• Synonyms: Isopropyl 6-chloropyridazine-3-carboxylate

Database IDs

• CAS Number: 321946-09-2
• MDL Number: MFCD13193034
• PubChem SID: 162033750
• PubChem CID: 56763850

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5627356
• LogD (pH = 7.4): 1.5627356
• Log P: 1.5627356
• Molar Refractivity: 50.4512 cm^3
• Polarizability: 18.702631 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%