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

• ChemBase ID: 26400
• Molecular Formular: C14H15NO3S
• Molecular Mass: 277.3388
• Monoisotopic Mass: 277.07726435
• SMILES: c1(c(csc1N)c1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)scc1c1ccc(cc1)OC
• InChI: InChI=1S/C14H15NO3S/c1-3-18-14(16)12-11(8-19-13(12)15)9-4-6-10(17-2)7-5-9/h4-8H,3,15H2,1-2H3
• InChIKey: ZUOUKGJUHCKVDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-(4-methoxyphenyl)thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-(4-methoxyphenyl)thiophene-3-carboxylate
• Synonyms: ethyl 2-amino-4-(4-methoxyphenyl)-3-thiophenecarboxylate; Ethyl 2-amino-4-(4-methoxyphenyl)thiophene-3-carboxylate

Database IDs

• CAS Number: 15854-11-2
• MDL Number: MFCD01917484
• PubChem SID: 160989707
• PubChem CID: 727641

CALCULATED PROPERTIES

• Acid pKa: 17.603666
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.590597
• LogD (pH = 7.4): 3.590597
• Log P: 3.590597
• Molar Refractivity: 75.3974 cm^3
• Polarizability: 29.85078 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.502

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%