ethyl 2-amino-5-ethylthiophene-3-carboxylate

• ChemBase ID: 26363
• Molecular Formular: C9H13NO2S
• Molecular Mass: 199.27002
• Monoisotopic Mass: 199.06669966
• SMILES: c1(c(sc(c1)CC)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(sc1N)CC
• InChI: InChI=1S/C9H13NO2S/c1-3-6-5-7(8(10)13-6)9(11)12-4-2/h5H,3-4,10H2,1-2H3
• InChIKey: WJZCEFNVWQJNQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4507-13-5
• MDL Number: MFCD00015559
• PubChem SID: 160989670
• PubChem CID: 78263

CALCULATED PROPERTIES

• Acid pKa: 18.557158
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1914723
• LogD (pH = 7.4): 3.1914723
• Log P: 3.1914723
• Molar Refractivity: 53.3783 cm^3
• Polarizability: 20.0335 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 3.42

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%