methyl 3-amino-5-(4-fluorophenyl)thiophene-2-carboxylate

• ChemBase ID: 7783
• Molecular Formular: C12H10FNO2S
• Molecular Mass: 251.2767032
• Monoisotopic Mass: 251.04162779
• SMILES: c1(cc(sc1C(=O)OC)c1ccc(cc1)F)N
• Canonical SMILES: COC(=O)c1sc(cc1N)c1ccc(cc1)F
• InChI: InChI=1S/C12H10FNO2S/c1-16-12(15)11-9(14)6-10(17-11)7-2-4-8(13)5-3-7/h2-6H,14H2,1H3
• InChIKey: YIBRKYVKVWTHEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-5-(4-fluorophenyl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-amino-5-(4-fluorophenyl)thiophene-2-carboxylate
• Synonyms: 3-Amino-5-(4-fluorophenyl)thiophene-2-carboxylic acid methyl ester; Methyl 3-amino-5-(4-fluorophenyl)thiophene-2-carboxylate; Methyl 3-amino-5-(4-fluorophenyl)thiophene-2-carboxylate; Methyl 3-amino-5-(4-fluorophenyl)thiophene-2-carboxylate 97%; 3-氨基-5-(4-氟苯)噻吩-2-羧酸甲酯

Database IDs

• CAS Number: 175137-08-3
• MDL Number: MFCD00068133
• PubChem SID: 160971090
• PubChem CID: 619692

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4973116
• LogD (pH = 7.4): 3.4973116
• Log P: 3.4973116
• Molar Refractivity: 64.8103 cm^3
• Polarizability: 25.165745 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-155°C

Safety Information

• Storage Warning: Irritant/Stench
• 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: 97%