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

• ChemBase ID: 121170
• Molecular Formular: C11H14ClN3O2
• Molecular Mass: 255.70076
• Monoisotopic Mass: 255.07745438
• SMILES: N1(c2nnc(cc2)Cl)CC(C(=O)OC)CCC1
• Canonical SMILES: COC(=O)C1CCCN(C1)c1ccc(nn1)Cl
• InChI: InChI=1S/C11H14ClN3O2/c1-17-11(16)8-3-2-6-15(7-8)10-5-4-9(12)13-14-10/h4-5,8H,2-3,6-7H2,1H3
• InChIKey: SIJUGBZUEMOBKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215523
• PubChem CID: 53393271

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6773138
• LogD (pH = 7.4): 1.6774373
• Log P: 1.6774389
• Molar Refractivity: 67.3696 cm^3
• Polarizability: 24.631086 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true