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

• ChemBase ID: 41352
• Molecular Formular: C10H12ClN3O2
• Molecular Mass: 241.67418
• Monoisotopic Mass: 241.06180432
• SMILES: N1(c2nnc(cc2)Cl)CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ccc(nn1)Cl
• InChI: InChI=1S/C10H12ClN3O2/c11-8-1-2-9(13-12-8)14-5-3-7(4-6-14)10(15)16/h1-2,7H,3-6H2,(H,15,16)
• InChIKey: DLQSEGIGDCETIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloropyridazin-3-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(6-chloropyridazin-3-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(6-chloropyridazin-3-yl)piperidine-4-carboxylic acid; 1-(6-chloro-3-pyridazinyl)-4-piperidinecarboxylic acid; 1-(6-Chloro-3-pyridazinyl)-4-piperidine-carboxylic acid

Database IDs

• CAS Number: 339276-36-7
• MDL Number: MFCD00664523
• PubChem SID: 162046115
• PubChem CID: 2763915

CALCULATED PROPERTIES

• Acid pKa: 3.6311278
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.51905084
• LogD (pH = 7.4): -1.9670237
• Log P: 1.2109678
• Molar Refractivity: 62.7545 cm^3
• Polarizability: 22.570656 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C; 200 - 202 °C; 200-202°C
• Hydrophobicity(logP): 0.711

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%