ethyl 2-amino-4-(2-chlorophenyl)thiophene-3-carboxylate

• ChemBase ID: 26393
• Molecular Formular: C13H12ClNO2S
• Molecular Mass: 281.75788
• Monoisotopic Mass: 281.02772731
• SMILES: c1(c(csc1N)c1c(Cl)cccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)scc1c1ccccc1Cl
• InChI: InChI=1S/C13H12ClNO2S/c1-2-17-13(16)11-9(7-18-12(11)15)8-5-3-4-6-10(8)14/h3-7H,2,15H2,1H3
• InChIKey: DDLXYLVCBHLQAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-(2-chlorophenyl)thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-(2-chlorophenyl)thiophene-3-carboxylate
• Synonyms: Ethyl 2-amino-4-(2-chlorophenyl)thiophene-3-carboxylate; 2-Amino-4-(2-chloro-phenyl)-thiophene-3-carboxylic acid ethyl ester

Database IDs

• CAS Number: 325724-66-1
• MDL Number: MFCD01924157
• PubChem SID: 160989700
• PubChem CID: 1990440

CALCULATED PROPERTIES

• Acid pKa: 17.551413
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3523126
• LogD (pH = 7.4): 4.3523126
• Log P: 4.3523126
• Molar Refractivity: 73.739 cm^3
• Polarizability: 29.21791 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 4.751

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%