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

• ChemBase ID: 22564
• Molecular Formular: C10H12ClN3O2
• Molecular Mass: 241.67418
• Monoisotopic Mass: 241.06180432
• SMILES: N1(CC(CCC1)C(=O)O)c1ccc(nn1)Cl
• Canonical SMILES: OC(=O)C1CCCN(C1)c1ccc(nn1)Cl
• InChI: InChI=1S/C10H12ClN3O2/c11-8-3-4-9(13-12-8)14-5-1-2-7(6-14)10(15)16/h3-4,7H,1-2,5-6H2,(H,15,16)
• InChIKey: GHKQQSFOUOVEQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloropyridazin-3-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(6-chloropyridazin-3-yl)piperidine-3-carboxylic acid
• Synonyms: 1-(6-Chloropyridazin-3-yl)piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD07365330
• PubChem SID: 160985871
• PubChem CID: 20120594

CALCULATED PROPERTIES

• Acid pKa: 3.6147292
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.37953332
• LogD (pH = 7.4): -1.8169833
• Log P: 1.3642318
• Molar Refractivity: 62.6005 cm^3
• Polarizability: 22.570654 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.996

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%