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

• ChemBase ID: 117830
• Molecular Formular: C13H19N3O2
• Molecular Mass: 249.30886
• Monoisotopic Mass: 249.14772686
• SMILES: N1(c2nnc(cc2)C)CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)c1ccc(nn1)C
• InChI: InChI=1S/C13H19N3O2/c1-3-18-13(17)11-5-4-8-16(9-11)12-7-6-10(2)14-15-12/h6-7,11H,3-5,8-9H2,1-2H3
• InChIKey: GRLBDYGTNKTTAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15508071
• PubChem SID: 162089411
• PubChem CID: 49657912

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.318433
• LogD (pH = 7.4): 1.3410983
• Log P: 1.3413951
• Molar Refractivity: 70.8436 cm^3
• Polarizability: 26.233034 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.078

Product Information

• Purity: 95+%