1-(pyridazin-3-yl)piperidine-3-carboxylic acid

• ChemBase ID: 62395
• Molecular Formular: C10H13N3O2
• Molecular Mass: 207.22912
• Monoisotopic Mass: 207.10077667
• SMILES: N1(CC(C(=O)O)CCC1)c1nnccc1
• Canonical SMILES: OC(=O)C1CCCN(C1)c1cccnn1
• InChI: InChI=1S/C10H13N3O2/c14-10(15)8-3-2-6-13(7-8)9-4-1-5-11-12-9/h1,4-5,8H,2-3,6-7H2,(H,14,15)
• InChIKey: LEZXTOQKEPQHGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridazin-3-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(pyridazin-3-yl)piperidine-3-carboxylic acid
• Synonyms: 1-Pyridazin-3-yl-piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD16767477
• PubChem SID: 162028134
• PubChem CID: 66509751

CALCULATED PROPERTIES

• Acid pKa: 3.5762885
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.95662975
• LogD (pH = 7.4): -2.527532
• Log P: -0.019490048
• Molar Refractivity: 56.7344 cm^3
• Polarizability: 20.565561 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false