ethyl 1-(6-chloropyridazin-3-yl)piperidine-4-carboxylate

• ChemBase ID: 42682
• Molecular Formular: C12H16ClN3O2
• Molecular Mass: 269.72734
• Monoisotopic Mass: 269.09310445
• SMILES: N1(c2nnc(cc2)Cl)CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1ccc(nn1)Cl
• InChI: InChI=1S/C12H16ClN3O2/c1-2-18-12(17)9-5-7-16(8-6-9)11-4-3-10(13)14-15-11/h3-4,9H,2,5-8H2,1H3
• InChIKey: KNGPBMDNKGJVFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(6-chloropyridazin-3-yl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(6-chloropyridazin-3-yl)piperidine-4-carboxylate
• Synonyms: Ethyl 1-(6-chloro-3-pyridazinyl)-4-piperidinecarboxylate; ethyl 1-(6-chloropyridazin-3-yl)piperidine-4-carboxylate

Database IDs

• CAS Number: 252263-47-1
• MDL Number: MFCD03425828
• PubChem SID: 162047445
• PubChem CID: 6409739

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8781483
• LogD (pH = 7.4): 1.8783369
• Log P: 1.8783393
• Molar Refractivity: 72.2722 cm^3
• Polarizability: 26.459372 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 60 °C; 55-60°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%