1-carbamoylpiperidine-3-carboxylic acid

• ChemBase ID: 15735
• Molecular Formular: C7H12N2O3
• Molecular Mass: 172.18178
• Monoisotopic Mass: 172.08479225
• SMILES: C(=O)(N1CC(CCC1)C(=O)O)N
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)N
• InChI: InChI=1S/C7H12N2O3/c8-7(12)9-3-1-2-5(4-9)6(10)11/h5H,1-4H2,(H2,8,12)(H,10,11)
• InChIKey: CRCXZDRNTOBHLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-carbamoylpiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-carbamoylpiperidine-3-carboxylic acid
• Synonyms: 1-(Aminocarbonyl)piperidine-3-carboxylic acid; 1-(aminocarbonyl)-3-piperidinecarboxylic acid

Database IDs

• CAS Number: 871478-82-9
• MDL Number: MFCD06799728
• PubChem SID: 160979042
• PubChem CID: 16226767

CALCULATED PROPERTIES

• Acid pKa: 4.3248367
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8887975
• LogD (pH = 7.4): -3.632236
• Log P: -0.68746364
• Molar Refractivity: 41.1639 cm^3
• Polarizability: 15.88789 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): -1.261

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%