3-[4-(2-chloroacetamido)phenyl]propanoic acid

• ChemBase ID: 51157
• Molecular Formular: C11H12ClNO3
• Molecular Mass: 241.67088
• Monoisotopic Mass: 241.05057093
• SMILES: C(=O)(Nc1ccc(CCC(=O)O)cc1)CCl
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)CCC(=O)O
• InChI: InChI=1S/C11H12ClNO3/c12-7-10(14)13-9-4-1-8(2-5-9)3-6-11(15)16/h1-2,4-5H,3,6-7H2,(H,13,14)(H,15,16)
• InChIKey: XGCWDCPQUACWJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-chloroacetamido)phenyl]propanoic acid
• IUPAC Traditional name: 3-[4-(2-chloroacetamido)phenyl]propanoic acid
• Synonyms: N-Chloroacetyl-4-aminophenylpropionic acid

Database IDs

• MDL Number: MFCD16140272
• PubChem SID: 162055920
• PubChem CID: 233774

CALCULATED PROPERTIES

• Acid pKa: 4.086824
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4042938
• LogD (pH = 7.4): -1.2765583
• Log P: 1.830617
• Molar Refractivity: 61.5828 cm^3
• Polarizability: 23.141104 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%