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

• ChemBase ID: 26464
• Molecular Formular: C13H12FNO2S
• Molecular Mass: 265.3032832
• Monoisotopic Mass: 265.05727785
• SMILES: c1(c(sc(c1c1ccc(cc1)F)C)N)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)sc(c1c1ccc(cc1)F)C
• InChI: InChI=1S/C13H12FNO2S/c1-7-10(8-3-5-9(14)6-4-8)11(12(15)18-7)13(16)17-2/h3-6H,15H2,1-2H3
• InChIKey: KJVWDTHDCCQDFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
• Synonyms: Methyl 2-amino-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate

Database IDs

• CAS Number: 350992-29-9
• MDL Number: MFCD01921977
• PubChem SID: 160989771
• PubChem CID: 874714

CALCULATED PROPERTIES

• Acid pKa: 18.516804
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1800227
• LogD (pH = 7.4): 4.1800227
• Log P: 4.1800227
• Molar Refractivity: 69.4583 cm^3
• Polarizability: 26.925238 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false