3-(methylcarbamoyl)propanoic acid

• ChemBase ID: 53449
• Molecular Formular: C5H9NO3
• Molecular Mass: 131.12986
• Monoisotopic Mass: 131.05824315
• SMILES: C(=O)(NC)CCC(=O)O
• Canonical SMILES: CNC(=O)CCC(=O)O
• InChI: InChI=1S/C5H9NO3/c1-6-4(7)2-3-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)
• InChIKey: RGWXLLFCRBVSBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylcarbamoyl)propanoic acid
• IUPAC Traditional name: 3-(methylcarbamoyl)propanoic acid
• Synonyms: 3-(Methylcarbamoyl)propanoic acid; N-METHYL SUCCINAMIC ACID

Database IDs

• CAS Number: 6942-95-6; 56269-39-7
• MDL Number: MFCD00020531
• PubChem SID: 162058212
• PubChem CID: 292050

CALCULATED PROPERTIES

• Acid pKa: 4.353546
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1563513
• LogD (pH = 7.4): -3.9051208
• Log P: -0.98174953
• Molar Refractivity: 30.2559 cm^3
• Polarizability: 11.793255 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%