5-oxopiperidine-2-carboxylic acid hydrochloride

• ChemBase ID: 64023
• Molecular Formular: C6H10ClNO3
• Molecular Mass: 179.6015
• Monoisotopic Mass: 179.03492087
• SMILES: Cl.C1C(NCC(=O)C1)C(=O)O
• Canonical SMILES: O=C1CCC(NC1)C(=O)O.Cl
• InChI: InChI=1S/C6H9NO3.ClH/c8-4-1-2-5(6(9)10)7-3-4;/h5,7H,1-3H2,(H,9,10);1H
• InChIKey: WPHYIZJTLVMAHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxopiperidine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 5-oxopiperidine-2-carboxylic acid hydrochloride
• Synonyms: 5-Oxopiperidine-2-carboxylic acid hydrochloride

Database IDs

• CAS Number: 99980-20-8
• MDL Number: MFCD18432578
• PubChem SID: 162029762
• PubChem CID: 49875496

CALCULATED PROPERTIES

• Acid pKa: 2.6990266
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5264308
• LogD (pH = 7.4): -3.5656989
• Log P: -2.454417
• Molar Refractivity: 33.0543 cm^3
• Polarizability: 13.26398 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%