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

• ChemBase ID: 21520
• Molecular Formular: C9H11NO2S
• Molecular Mass: 197.25414
• Monoisotopic Mass: 197.0510496
• SMILES: c1(c(sc2c1CCC2)N)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)sc2c1CCC2
• InChI: InChI=1S/C9H11NO2S/c1-12-9(11)7-5-3-2-4-6(5)13-8(7)10/h2-4,10H2,1H3
• InChIKey: XUKGZPUAFGAYHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 184174-80-9
• MDL Number: MFCD00625612
• PubChem SID: 160984827
• PubChem CID: 2818378

CALCULATED PROPERTIES

• Acid pKa: 18.6219
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8843596
• LogD (pH = 7.4): 2.8843596
• Log P: 2.8843596
• Molar Refractivity: 51.8687 cm^3
• Polarizability: 19.24088 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 2.876

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%