1,3-dimethyl 5-(2-chloropropanamido)benzene-1,3-dicarboxylate

• ChemBase ID: 27015
• Molecular Formular: C13H14ClNO5
• Molecular Mass: 299.70696
• Monoisotopic Mass: 299.05605023
• SMILES: C(=O)(Nc1cc(C(=O)OC)cc(C(=O)OC)c1)C(Cl)C
• Canonical SMILES: COC(=O)c1cc(NC(=O)C(Cl)C)cc(c1)C(=O)OC
• InChI: InChI=1S/C13H14ClNO5/c1-7(14)11(16)15-10-5-8(12(17)19-2)4-9(6-10)13(18)20-3/h4-7H,1-3H3,(H,15,16)
• InChIKey: YGPCOBCATAOLDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 5-(2-chloropropanamido)benzene-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-dimethyl 5-(2-chloropropanamido)benzene-1,3-dicarboxylate
• Synonyms: Dimethyl 5-[(2-chloropropanoyl)amino]isophthalate; 1,3-dimethyl 5-(2-chloropropanamido)benzene-1,3-dicarboxylate

Database IDs

• MDL Number: MFCD09971922
• PubChem SID: 160990322
• PubChem CID: 25218957

CALCULATED PROPERTIES

• Acid pKa: 12.714815
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3240182
• LogD (pH = 7.4): 2.324016
• Log P: 2.3240182
• Molar Refractivity: 74.2187 cm^3
• Polarizability: 27.86247 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 2.874

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%