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

• ChemBase ID: 26391
• Molecular Formular: C14H15NO2S
• Molecular Mass: 261.3394
• Monoisotopic Mass: 261.08234973
• SMILES: c1(c(csc1N)c1ccc(cc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)scc1c1ccc(cc1)C
• InChI: InChI=1S/C14H15NO2S/c1-3-17-14(16)12-11(8-18-13(12)15)10-6-4-9(2)5-7-10/h4-8H,3,15H2,1-2H3
• InChIKey: GOQSMGNEJVWZIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-(4-methylphenyl)thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-(4-methylphenyl)thiophene-3-carboxylate
• Synonyms: 2-Amino-3-(ethoxycarbonyl)-4-(4-methylphenyl)thiophene; Ethyl 2-amino-4-(4-methylphenyl)thiophene-3-carboxylate; 2-Amino-4-p-tolyl-thiophene-3-carboxylic acid ethyl ester

Database IDs

• CAS Number: 15854-08-7
• MDL Number: MFCD01827729
• PubChem SID: 160989698
• PubChem CID: 705801

CALCULATED PROPERTIES

• Acid pKa: 17.600958
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2616897
• LogD (pH = 7.4): 4.2616897
• Log P: 4.2616897
• Molar Refractivity: 73.9754 cm^3
• Polarizability: 29.100588 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 4.779

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%