1-(6-methylpyridazin-3-yl)piperidine-4-carboxylic acid

• ChemBase ID: 117820
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: N1(c2nnc(cc2)C)CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ccc(nn1)C
• InChI: InChI=1S/C11H15N3O2/c1-8-2-3-10(13-12-8)14-6-4-9(5-7-14)11(15)16/h2-3,9H,4-7H2,1H3,(H,15,16)
• InChIKey: LLSIANFQCNHJPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methylpyridazin-3-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(6-methylpyridazin-3-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(6-methylpyridazin-3-yl)piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09881913
• PubChem SID: 162089710
• PubChem CID: 24252646

CALCULATED PROPERTIES

• Acid pKa: 3.697475
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0522631
• LogD (pH = 7.4): -2.5796478
• Log P: -0.27653325
• Molar Refractivity: 61.4799 cm^3
• Polarizability: 22.321678 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.473

Product Information

• Purity: 95+%