2,4-dimethyl 5-(2-chloroacetamido)-3-methylthiophene-2,4-dicarboxylate

• ChemBase ID: 26882
• Molecular Formular: C11H12ClNO5S
• Molecular Mass: 305.73468
• Monoisotopic Mass: 305.01247117
• SMILES: c1(c(c(c(s1)C(=O)OC)C)C(=O)OC)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc(c(c1C(=O)OC)C)C(=O)OC
• InChI: InChI=1S/C11H12ClNO5S/c1-5-7(10(15)17-2)9(13-6(14)4-12)19-8(5)11(16)18-3/h4H2,1-3H3,(H,13,14)
• InChIKey: KCXXOKQRUUODQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl 5-(2-chloroacetamido)-3-methylthiophene-2,4-dicarboxylate
• IUPAC Traditional name: 2,4-dimethyl 5-(2-chloroacetamido)-3-methylthiophene-2,4-dicarboxylate
• Synonyms: Dimethyl 5-[(chloroacetyl)amino]-3-methylthiophene-2,4-dicarboxylate; 5-(2-Chloro-acetylamino)-3-methyl-thiophene-2,4-dicarboxylic acid dimethyl ester

Database IDs

• MDL Number: MFCD00610982
• PubChem SID: 160990189
• PubChem CID: 1536901

CALCULATED PROPERTIES

• Acid pKa: 9.703571
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.997527
• LogD (pH = 7.4): 2.9955068
• Log P: 2.9975526
• Molar Refractivity: 70.8158 cm^3
• Polarizability: 26.627544 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.544

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%