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

• ChemBase ID: 52757
• Molecular Formular: C13H13NO2S
• Molecular Mass: 247.31282
• Monoisotopic Mass: 247.06669966
• SMILES: c1(cc(c(s1)C(=O)OCC)N)c1ccccc1
• Canonical SMILES: CCOC(=O)c1sc(cc1N)c1ccccc1
• InChI: InChI=1S/C13H13NO2S/c1-2-16-13(15)12-10(14)8-11(17-12)9-6-4-3-5-7-9/h3-8H,2,14H2,1H3
• InChIKey: ALFMTFUIVUKCCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 88534-50-3
• MDL Number: MFCD00445387
• PubChem SID: 162057520
• PubChem CID: 838333

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7114177
• LogD (pH = 7.4): 3.7114177
• Log P: 3.7114177
• Molar Refractivity: 69.3425 cm^3
• Polarizability: 27.333242 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Partition Coefficient: 3.1
• Hydrophobicity(logP): 4.49

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%