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

• ChemBase ID: 26651
• Molecular Formular: C13H13NO2S
• Molecular Mass: 247.31282
• Monoisotopic Mass: 247.06669966
• SMILES: c1(c(sc(c1)c1ccccc1)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(sc1N)c1ccccc1
• InChI: InChI=1S/C13H13NO2S/c1-2-16-13(15)10-8-11(17-12(10)14)9-6-4-3-5-7-9/h3-8H,2,14H2,1H3
• InChIKey: WIVNPGXPJBBZQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-5-phenylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-5-phenylthiophene-3-carboxylate
• Synonyms: Ethyl 2-amino-5-phenylthiophene-3-carboxylate; 2-Amino-5-phenyl-thiophene-3-carboxylic acid ethyl ester

Database IDs

• CAS Number: 4815-34-3
• MDL Number: MFCD01829801
• PubChem SID: 160989958
• PubChem CID: 638860

CALCULATED PROPERTIES

• Acid pKa: 17.858831
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7449741
• LogD (pH = 7.4): 3.7449741
• Log P: 3.7449741
• Molar Refractivity: 68.7183 cm^3
• Polarizability: 27.339697 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Partition Coefficient: 3.165
• Hydrophobicity(logP): 4.49

Safety Information

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

Product Information

• Purity: 95%; 95+%; 98%