methyl 2-amino-4-(2,4-dichlorophenyl)-5-methylthiophene-3-carboxylate

• ChemBase ID: 26455
• Molecular Formular: C13H11Cl2NO2S
• Molecular Mass: 316.20294
• Monoisotopic Mass: 314.98875496
• SMILES: c1(c(c(sc1N)C)c1c(cc(cc1)Cl)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)sc(c1c1ccc(cc1Cl)Cl)C
• InChI: InChI=1S/C13H11Cl2NO2S/c1-6-10(8-4-3-7(14)5-9(8)15)11(12(16)19-6)13(17)18-2/h3-5H,16H2,1-2H3
• InChIKey: KIJVPNHXXRFTSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4-(2,4-dichlorophenyl)-5-methylthiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-4-(2,4-dichlorophenyl)-5-methylthiophene-3-carboxylate
• Synonyms: Methyl 2-amino-4-(2,4-dichlorophenyl)-5-methylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD01922143
• PubChem SID: 160989762
• PubChem CID: 874715

CALCULATED PROPERTIES

• Acid pKa: 18.47732
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.2454104
• LogD (pH = 7.4): 5.2454104
• Log P: 5.2454104
• Molar Refractivity: 78.8515 cm^3
• Polarizability: 31.042917 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 5.136

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%