3-(dimethylcarbamoyl)propanoic acid

• ChemBase ID: 302113
• Molecular Formular: C6H11NO3
• Molecular Mass: 145.15644
• Monoisotopic Mass: 145.07389322
• SMILES: CN(C)C(=O)CCC(=O)O
• Canonical SMILES: CN(C(=O)CCC(=O)O)C
• InChI: InChI=1S/C6H11NO3/c1-7(2)5(8)3-4-6(9)10/h3-4H2,1-2H3,(H,9,10)
• InChIKey: WAIGPJMZARQZDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylcarbamoyl)propanoic acid
• IUPAC Traditional name: 3-(dimethylcarbamoyl)propanoic acid
• Synonyms: Butanedioic acid mono(N,N-dimethylamide); N,N-Dimethylsuccinamic acid; N,N-二甲基琥珀酰胺酸

Database IDs

• CAS Number: 2564-95-6
• EC Number: 000-000-0
• MDL Number: MFCD00043505
• Beilstein Number: 1762788

CALCULATED PROPERTIES

• Acid pKa: 4.481539
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8149443
• LogD (pH = 7.4): -3.581923
• Log P: -0.75807345
• Molar Refractivity: 35.1526 cm^3
• Polarizability: 13.605074 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-87°C

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 98%