6-(piperidin-1-yl)pyridazine-3-carboxylic acid

• ChemBase ID: 90908
• Molecular Formular: C10H13N3O2
• Molecular Mass: 207.22912
• Monoisotopic Mass: 207.10077667
• SMILES: n1nc(ccc1N1CCCCC1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(nn1)N1CCCCC1
• InChI: InChI=1S/C10H13N3O2/c14-10(15)8-4-5-9(12-11-8)13-6-2-1-3-7-13/h4-5H,1-3,6-7H2,(H,14,15)
• InChIKey: CUUNLKPJZNOYJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(piperidin-1-yl)pyridazine-3-carboxylic acid
• IUPAC Traditional name: 6-(piperidin-1-yl)pyridazine-3-carboxylic acid
• Synonyms: 3-Carboxy-6-(piperidin-1-yl)pyridazine; 1-(6-Carboxypyridazin-3-yl)piperidine; 6-(Piperidin-1-yl)pyridazine-3-carboxylic acid 97%

Database IDs

• CAS Number: 914637-38-0
• MDL Number: MFCD08235212
• PubChem SID: 162077617
• PubChem CID: 20982965

CALCULATED PROPERTIES

• Acid pKa: 3.8677082
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.43103293
• LogD (pH = 7.4): -1.9338812
• Log P: 1.3721042
• Molar Refractivity: 57.5327 cm^3
• Polarizability: 20.54853 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant