5-(2-chloroacetamido)benzene-1,3-dicarboxylic acid

• ChemBase ID: 233494
• Molecular Formular: C10H8ClNO5
• Molecular Mass: 257.62722
• Monoisotopic Mass: 257.00910004
• SMILES: c1(C(=O)O)cc(C(=O)O)cc(NC(=O)CCl)c1
• Canonical SMILES: ClCC(=O)Nc1cc(cc(c1)C(=O)O)C(=O)O
• InChI: InChI=1S/C10H8ClNO5/c11-4-8(13)12-7-2-5(9(14)15)1-6(3-7)10(16)17/h1-3H,4H2,(H,12,13)(H,14,15)(H,16,17)
• InChIKey: JIXLTJSFSIQKEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chloroacetamido)benzene-1,3-dicarboxylic acid
• IUPAC Traditional name: 5-(2-chloroacetamido)benzene-1,3-dicarboxylic acid
• Synonyms: 5-[(chloroacetyl)amino]isophthalic acid

Database IDs

• MDL Number: MFCD01002202
• PubChem SID: 164289404
• PubChem CID: 1537258

CALCULATED PROPERTIES

• Acid pKa: 3.3923957
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.3309836
• LogD (pH = 7.4): -5.3964634
• Log P: 1.0634658
• Molar Refractivity: 60.1866 cm^3
• Polarizability: 21.956736 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.725

Product Information

• Purity: 95%