1-(6-oxo-1,6-dihydropyridazine-3-carbonyl)piperidine-2-carboxylic acid

• ChemBase ID: 282747
• Molecular Formular: C11H13N3O4
• Molecular Mass: 251.23862
• Monoisotopic Mass: 251.09060591
• SMILES: N1(C(=O)c2n[nH]c(=O)cc2)C(C(=O)O)CCCC1
• Canonical SMILES: OC(=O)C1CCCCN1C(=O)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C11H13N3O4/c15-9-5-4-7(12-13-9)10(16)14-6-2-1-3-8(14)11(17)18/h4-5,8H,1-3,6H2,(H,13,15)(H,17,18)
• InChIKey: BFNCTPSMXQTFPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-oxo-1,6-dihydropyridazine-3-carbonyl)piperidine-2-carboxylic acid
• IUPAC Traditional name: 1-(6-oxo-1H-pyridazine-3-carbonyl)piperidine-2-carboxylic acid
• Synonyms: 1-[(6-oxo-1,6-dihydropyridazin-3-yl)carbonyl]piperidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD11549951
• PubChem SID: 180668278
• PubChem CID: 43171051

CALCULATED PROPERTIES

• Acid pKa: 3.6318326
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0212595
• LogD (pH = 7.4): -3.490194
• Log P: -0.15658823
• Molar Refractivity: 61.8198 cm^3
• Polarizability: 23.117104 Å^3
• Polar Surface Area: 99.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.529

Product Information

• Purity: 95%