3-(trichloroacetamido)propanoic acid

• ChemBase ID: 45693
• Molecular Formular: C5H6Cl3NO3
• Molecular Mass: 234.46504
• Monoisotopic Mass: 232.9413261
• SMILES: C(C(=O)NCCC(=O)O)(Cl)(Cl)Cl
• Canonical SMILES: O=C(C(Cl)(Cl)Cl)NCCC(=O)O
• InChI: InChI=1S/C5H6Cl3NO3/c6-5(7,8)4(12)9-2-1-3(10)11/h1-2H2,(H,9,12)(H,10,11)
• InChIKey: IZOVKYAXAHPECB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trichloroacetamido)propanoic acid
• IUPAC Traditional name: 3-(trichloroacetamido)propanoic acid
• Synonyms: N-(2,2,2-Trichloroacetyl)-beta-alanine

Database IDs

• MDL Number: MFCD13559728
• PubChem SID: 162050456
• PubChem CID: 13880530

CALCULATED PROPERTIES

• Acid pKa: 3.3889525
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4398216
• LogD (pH = 7.4): -2.9410145
• Log P: 0.6607722
• Molar Refractivity: 45.6612 cm^3
• Polarizability: 17.6844 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false