ethyl 2-amino-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate

• ChemBase ID: 26469
• Molecular Formular: C14H14ClNO2S
• Molecular Mass: 295.78446
• Monoisotopic Mass: 295.04337737
• SMILES: c1(c(sc(c1c1ccc(cc1)Cl)C)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1c1ccc(cc1)Cl)C
• InChI: InChI=1S/C14H14ClNO2S/c1-3-18-14(17)12-11(8(2)19-13(12)16)9-4-6-10(15)7-5-9/h4-7H,3,16H2,1-2H3
• InChIKey: PJCFNTKRSCPMFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate
• Synonyms: 2-Amino-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylic acid ethyl ester; Ethyl 2-amino-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate; Ethyl 2-amino-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate

Database IDs

• CAS Number: 350989-77-4
• MDL Number: MFCD01921958
• PubChem SID: 160989776
• PubChem CID: 711209

CALCULATED PROPERTIES

• Acid pKa: 18.506365
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9981737
• LogD (pH = 7.4): 4.9981737
• Log P: 4.9981737
• Molar Refractivity: 78.7953 cm^3
• Polarizability: 30.963894 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-95°C

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: 96%