3-[(2E)-3-chloroprop-2-enamido]propanoic acid

• ChemBase ID: 256725
• Molecular Formular: C6H8ClNO3
• Molecular Mass: 177.58562
• Monoisotopic Mass: 177.0192708
• SMILES: C(=C\Cl)/C(=O)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNC(=O)/C=C/Cl
• InChI: InChI=1S/C6H8ClNO3/c7-3-1-5(9)8-4-2-6(10)11/h1,3H,2,4H2,(H,8,9)(H,10,11)/b3-1+
• InChIKey: XJLJKBITZVQGPT-HNQUOIGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2E)-3-chloroprop-2-enamido]propanoic acid
• IUPAC Traditional name: 3-[(2E)-3-chloroprop-2-enamido]propanoic acid
• Synonyms: 3-{[(2E)-3-chloroprop-2-enoyl]amino}propanoic acid

Database IDs

• MDL Number: MFCD11099455
• PubChem SID: 164312635
• PubChem CID: 39869618

CALCULATED PROPERTIES

• Acid pKa: 3.9887254
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5386738
• LogD (pH = 7.4): -3.1837637
• Log P: -0.018125683
• Molar Refractivity: 39.5959 cm^3
• Polarizability: 15.285667 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.352

Product Information

• Purity: 95%