ethyl 2-amino-4-methyl-5-phenylthiophene-3-carboxylate

• ChemBase ID: 76662
• Molecular Formular: C14H15NO2S
• Molecular Mass: 261.3394
• Monoisotopic Mass: 261.08234973
• SMILES: s1c(c(c(c1c1ccccc1)C)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1C)c1ccccc1
• InChI: InChI=1S/C14H15NO2S/c1-3-17-14(16)11-9(2)12(18-13(11)15)10-7-5-4-6-8-10/h4-8H,3,15H2,1-2H3
• InChIKey: FXPVOLWQNNGFHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-methyl-5-phenylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-methyl-5-phenylthiophene-3-carboxylate
• Synonyms: Ethyl 2-amino-4-methyl-5-phenylthiophene-3-carboxylate

Database IDs

• CAS Number: 4815-38-7
• MDL Number: MFCD00652592
• PubChem SID: 162041566
• PubChem CID: 674768

CALCULATED PROPERTIES

• Acid pKa: 17.952724
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2583957
• LogD (pH = 7.4): 4.2583957
• Log P: 4.2583957
• Molar Refractivity: 73.7595 cm^3
• Polarizability: 29.095806 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 4.689

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%