3-(ethylcarbamoyl)prop-2-enoic acid

• ChemBase ID: 110411
• Molecular Formular: C6H9NO3
• Molecular Mass: 143.14056
• Monoisotopic Mass: 143.05824315
• SMILES: CCNC(=O)/C=C/C(=O)O
• Canonical SMILES: CCNC(=O)/C=C/C(=O)O
• InChI: InChI=1S/C6H9NO3/c1-2-7-5(8)3-4-6(9)10/h3-4H,2H2,1H3,(H,7,8)(H,9,10)
• InChIKey: HBQGCOWNLUOCBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(ethylcarbamoyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(ethylcarbamoyl)prop-2-enoic acid
• Synonyms: N-ETHYLMALEAMIC ACID

Database IDs

• CAS Number: 4166-67-0
• PubChem SID: 162096436
• PubChem CID: 5369191

CALCULATED PROPERTIES

• Acid pKa: 3.6571448
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1094089
• LogD (pH = 7.4): -3.5903165
• Log P: -0.26737294
• Molar Refractivity: 36.0745 cm^3
• Polarizability: 13.352694 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05214901

MP Biomedicals Rare Chemical collection