1-(dimethylcarbamoyl)piperidine-3-carboxylic acid

• ChemBase ID: 37717
• Molecular Formular: C9H16N2O3
• Molecular Mass: 200.23494
• Monoisotopic Mass: 200.11609238
• SMILES: C(=O)(N1CC(C(=O)O)CCC1)N(C)C
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)N(C)C
• InChI: InChI=1S/C9H16N2O3/c1-10(2)9(14)11-5-3-4-7(6-11)8(12)13/h7H,3-6H2,1-2H3,(H,12,13)
• InChIKey: BKBIGCHIMUUAID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dimethylcarbamoyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(dimethylcarbamoyl)piperidine-3-carboxylic acid
• Synonyms: 1-[(Dimethylamino)carbonyl]piperidine-3-carboxylic acid; 1-[(dimethylamino)carbonyl]-3-piperidinecarboxylic acid

Database IDs

• CAS Number: 702670-21-1
• MDL Number: MFCD03830326
• PubChem SID: 161001024
• PubChem CID: 3470698

CALCULATED PROPERTIES

• Acid pKa: 4.498981
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2811471
• LogD (pH = 7.4): -3.0499172
• Log P: -0.2401115
• Molar Refractivity: 50.9573 cm^3
• Polarizability: 19.524504 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 0.668

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%