1-(6-oxo-1,6-dihydropyridazin-3-yl)piperidine-3-carboxylic acid

• ChemBase ID: 121201
• Molecular Formular: C10H13N3O3
• Molecular Mass: 223.22852
• Monoisotopic Mass: 223.09569129
• SMILES: n1c(N2CC(C(=O)O)CCC2)ccc(=O)[nH]1
• Canonical SMILES: OC(=O)C1CCCN(C1)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C10H13N3O3/c14-9-4-3-8(11-12-9)13-5-1-2-7(6-13)10(15)16/h3-4,7H,1-2,5-6H2,(H,12,14)(H,15,16)
• InChIKey: OSJLCVAEWWCPHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-oxo-1,6-dihydropyridazin-3-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(6-oxo-1H-pyridazin-3-yl)piperidine-3-carboxylic acid
• Synonyms: 1-(6-oxo-1,6-dihydropyridazin-3-yl)piperidine-3-carboxylic acid

Database IDs

• PubChem SID: 162215554
• PubChem CID: 60177649

CALCULATED PROPERTIES

• Acid pKa: 4.2066374
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6880767
• LogD (pH = 7.4): -3.4051445
• Log P: -0.37552884
• Molar Refractivity: 57.1278 cm^3
• Polarizability: 21.145782 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true