ethyl 2-amino-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate

• ChemBase ID: 21521
• Molecular Formular: C10H13NO2S
• Molecular Mass: 211.28072
• Monoisotopic Mass: 211.06669966
• SMILES: c1(c(sc2c1CCC2)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc2c1CCC2
• InChI: InChI=1S/C10H13NO2S/c1-2-13-10(12)8-6-4-3-5-7(6)14-9(8)11/h2-5,11H2,1H3
• InChIKey: BOJXCJDYZJSPMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
• Synonyms: 2-Amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid ethyl ester; Ethyl 2-amino-5,6-dihydro-4H-cyclopenta[b]-thiophene-3-carboxylate; ethyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

Database IDs

• CAS Number: 4815-29-6
• MDL Number: MFCD00102063
• PubChem SID: 160984828
• PubChem CID: 264105

CALCULATED PROPERTIES

• Acid pKa: 18.614271
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2411678
• LogD (pH = 7.4): 3.2411678
• Log P: 3.2411678
• Molar Refractivity: 56.6173 cm^3
• Polarizability: 21.069084 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 3.405

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%