1-carbamoylpiperidine-4-carboxylic acid

• ChemBase ID: 15734
• Molecular Formular: C7H12N2O3
• Molecular Mass: 172.18178
• Monoisotopic Mass: 172.08479225
• SMILES: C(=O)(N1CCC(CC1)C(=O)O)N
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)N
• InChI: InChI=1S/C7H12N2O3/c8-7(12)9-3-1-5(2-4-9)6(10)11/h5H,1-4H2,(H2,8,12)(H,10,11)
• InChIKey: SIYQEPJUSPTPGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-carbamoylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-carbamoylpiperidine-4-carboxylic acid
• Synonyms: 1-(Aminocarbonyl)piperidine-4-carboxylic acid; 1-Carbamoyl-4-carboxypiperidine; 1-(Aminocarbonyl)-4-carboxypiperidine; 4-Carboxypiperidine-1-carboxamide; 1-Carbamoylpiperidine-4-carboxylic acid

Database IDs

• CAS Number: 467430-50-8
• MDL Number: MFCD06655891
• PubChem SID: 160979041
• PubChem CID: 3875700

CALCULATED PROPERTIES

• Acid pKa: 4.3416286
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0290568
• LogD (pH = 7.4): -3.7756696
• Log P: -0.8433711
• Molar Refractivity: 41.3179 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: 193 - 195°C; 196(dec.)°C
• Hydrophobicity(logP): -2.312

Safety Information

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

Product Information

• Purity: 95%