ethyl 2-amino-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carboxylate

• ChemBase ID: 26313
• Molecular Formular: C13H19NO2S
• Molecular Mass: 253.36046
• Monoisotopic Mass: 253.11364985
• SMILES: c1(c(sc2c1CCCCCC2)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc2c1CCCCCC2
• InChI: InChI=1S/C13H19NO2S/c1-2-16-13(15)11-9-7-5-3-4-6-8-10(9)17-12(11)14/h2-8,14H2,1H3
• InChIKey: ZSABKNXVRORVFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carboxylate
• Synonyms: ethyl 2-amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate; Ethyl 2-amino-4,5,6,7,8,9-hexahydrocycloocta-[b]thiophene-3-carboxylate

Database IDs

• CAS Number: 40106-16-9
• MDL Number: MFCD01993615
• PubChem SID: 160989620
• PubChem CID: 2887388

CALCULATED PROPERTIES

• Acid pKa: 18.617496
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5748734
• LogD (pH = 7.4): 4.5748734
• Log P: 4.5748734
• Molar Refractivity: 70.4203 cm^3
• Polarizability: 26.566961 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false