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

• ChemBase ID: 26392
• Molecular Formular: C13H12ClNO2S
• Molecular Mass: 281.75788
• Monoisotopic Mass: 281.02772731
• SMILES: c1(c(csc1N)c1ccc(cc1)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)scc1c1ccc(cc1)Cl
• InChI: InChI=1S/C13H12ClNO2S/c1-2-17-13(16)11-10(7-18-12(11)15)8-3-5-9(14)6-4-8/h3-7H,2,15H2,1H3
• InChIKey: YHJWJJKFFNCDCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 65234-09-5
• MDL Number: MFCD01038372
• PubChem SID: 160989699
• PubChem CID: 616598

CALCULATED PROPERTIES

• Acid pKa: 17.59701
• 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: 29.205074 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C; 110-114°C
• Partition Coefficient: 3.138
• Hydrophobicity(logP): 5.001

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 96%; 97%