2-carbamoylpiperidine-4-carboxylic acid hydrochloride

• ChemBase ID: 239054
• Molecular Formular: C7H13ClN2O3
• Molecular Mass: 208.64272
• Monoisotopic Mass: 208.06146997
• SMILES: C(=O)(C1CC(C(=O)O)CCN1)N.Cl
• Canonical SMILES: OC(=O)C1CCNC(C1)C(=O)N.Cl
• InChI: InChI=1S/C7H12N2O3.ClH/c8-6(10)5-3-4(7(11)12)1-2-9-5;/h4-5,9H,1-3H2,(H2,8,10)(H,11,12);1H
• InChIKey: UECLMVQBBSPOFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-carbamoylpiperidine-4-carboxylic acid hydrochloride
• IUPAC Traditional name: 2-carbamoylpiperidine-4-carboxylic acid hydrochloride
• Synonyms: 2-carbamoylpiperidine-4-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD22378669
• PubChem SID: 164294964
• PubChem CID: 71756318

CALCULATED PROPERTIES

• Acid pKa: 3.9718215
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.7172806
• LogD (pH = 7.4): -3.7181451
• Log P: -3.710445
• Molar Refractivity: 40.7274 cm^3
• Polarizability: 16.247286 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260 - 262°C
• Hydrophobicity(logP): -4.086

Product Information

• Purity: 95%