ethyl 1-(6-chloropyridazin-3-yl)piperidine-3-carboxylate

• ChemBase ID: 118706
• Molecular Formular: C12H16ClN3O2
• Molecular Mass: 269.72734
• Monoisotopic Mass: 269.09310445
• SMILES: N1(c2nnc(cc2)Cl)CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)c1ccc(nn1)Cl
• InChI: InChI=1S/C12H16ClN3O2/c1-2-18-12(17)9-4-3-7-16(8-9)11-6-5-10(13)14-15-11/h5-6,9H,2-4,7-8H2,1H3
• InChIKey: JHGYEQQRLOVTKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(6-chloropyridazin-3-yl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(6-chloropyridazin-3-yl)piperidine-3-carboxylate
• Synonyms: ethyl 1-(6-chloropyridazin-3-yl)piperidine-3-carboxylate

Database IDs

• MDL Number: MFCD08363103
• PubChem SID: 162098686
• PubChem CID: 19164214

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0341218
• LogD (pH = 7.4): 2.0342453
• Log P: 2.0342467
• Molar Refractivity: 72.1182 cm^3
• Polarizability: 26.4579 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.816

Product Information

• Purity: 95+%