1-(2-chloroacetyl)piperidine-3-carboxylic acid

• ChemBase ID: 45668
• Molecular Formular: C8H12ClNO3
• Molecular Mass: 205.63878
• Monoisotopic Mass: 205.05057093
• SMILES: N1(C(=O)CCl)CC(C(=O)O)CCC1
• Canonical SMILES: ClCC(=O)N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C8H12ClNO3/c9-4-7(11)10-3-1-2-6(5-10)8(12)13/h6H,1-5H2,(H,12,13)
• InChIKey: XQDPEIMVLNZZEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroacetyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-chloroacetyl)piperidine-3-carboxylic acid
• Synonyms: 1-(2-Chloroacetyl)-3-piperidinecarboxylic acid

Database IDs

• MDL Number: MFCD13559705
• PubChem SID: 162050431
• PubChem CID: 53407945

CALCULATED PROPERTIES

• Acid pKa: 4.167101
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.166444
• LogD (pH = 7.4): -2.872144
• Log P: 0.18342572
• Molar Refractivity: 47.2404 cm^3
• Polarizability: 18.454739 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false