5-(2-chloroacetamido)benzene-1,3-dicarboxamide

• ChemBase ID: 251153
• Molecular Formular: C10H10ClN3O3
• Molecular Mass: 255.6577
• Monoisotopic Mass: 255.04106888
• SMILES: c1(C(=O)N)cc(C(=O)N)cc(NC(=O)CCl)c1
• Canonical SMILES: ClCC(=O)Nc1cc(cc(c1)C(=O)N)C(=O)N
• InChI: InChI=1S/C10H10ClN3O3/c11-4-8(15)14-7-2-5(9(12)16)1-6(3-7)10(13)17/h1-3H,4H2,(H2,12,16)(H2,13,17)(H,14,15)
• InChIKey: VEGJAFCCWXXZBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06364947
• PubChem SID: 164307063
• PubChem CID: 2565902

CALCULATED PROPERTIES

• Acid pKa: 12.77007
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.55041957
• LogD (pH = 7.4): -0.5504203
• Log P: -0.5504194
• Molar Refractivity: 63.831 cm^3
• Polarizability: 22.87831 Å^3
• Polar Surface Area: 115.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): -0.687

Product Information

• Purity: 95%