3-chloro-6-(propan-2-yloxy)pyridazine

• ChemBase ID: 24985
• Molecular Formular: C7H9ClN2O
• Molecular Mass: 172.61216
• Monoisotopic Mass: 172.0403406
• SMILES: n1nc(Cl)ccc1OC(C)C
• Canonical SMILES: CC(Oc1ccc(nn1)Cl)C
• InChI: InChI=1S/C7H9ClN2O/c1-5(2)11-7-4-3-6(8)9-10-7/h3-5H,1-2H3
• InChIKey: NHMXJNVELORMBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-(propan-2-yloxy)pyridazine
• IUPAC Traditional name: 3-chloro-6-isopropoxypyridazine
• Synonyms: 3-Chloro-6-isopropoxypyridazine

Database IDs

• CAS Number: 3184-71-2
• MDL Number: MFCD00270293
• PubChem SID: 160988292
• PubChem CID: 252823

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8101945
• LogD (pH = 7.4): 1.8101945
• Log P: 1.8101945
• Molar Refractivity: 45.5746 cm^3
• Polarizability: 16.737165 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false