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

• ChemBase ID: 26396
• Molecular Formular: C13H12FNO2S
• Molecular Mass: 265.3032832
• Monoisotopic Mass: 265.05727785
• SMILES: c1(c(csc1N)c1ccc(cc1)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)scc1c1ccc(cc1)F
• InChI: InChI=1S/C13H12FNO2S/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: CJMZLCRLBNZJQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-(4-fluorophenyl)thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-(4-fluorophenyl)thiophene-3-carboxylate
• Synonyms: 2-Amino-4-(4-fluoro-phenyl)-thiophene-3-carboxylic acid ethyl ester; 2-Amino-4-(4-fluorophenyl)thiophene-3-carboxylic acid ethyl ester; Ethyl 2-amino-4-(4-fluorophenyl)thiophene-3-carboxylate; Ethyl 2-amino-4-(4-fluorophenyl)thiophene-3-carboxylate; 2-氨基-4-(4-氟苯基)噻吩-3-羧酸乙酯

Database IDs

• CAS Number: 35978-33-7
• MDL Number: MFCD00239291
• PubChem SID: 160989703
• PubChem CID: 613091

CALCULATED PROPERTIES

• Acid pKa: 17.60062
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.89097
• LogD (pH = 7.4): 3.89097
• Log P: 3.89097
• Molar Refractivity: 69.1506 cm^3
• Polarizability: 27.003908 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-94°C
• Partition Coefficient: 2.699
• Hydrophobicity(logP): 4.431

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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%