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

• ChemBase ID: 26307
• Molecular Formular: C12H17NO2S
• Molecular Mass: 239.33388
• Monoisotopic Mass: 239.09799979
• SMILES: c1(c(sc2c1CCCCC2)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc2c1CCCCC2
• InChI: InChI=1S/C12H17NO2S/c1-2-15-12(14)10-8-6-4-3-5-7-9(8)16-11(10)13/h2-7,13H2,1H3
• InChIKey: XTUHIGALMIGZST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 40106-13-6
• MDL Number: MFCD00216932
• PubChem SID: 160989614
• PubChem CID: 292644

CALCULATED PROPERTIES

• Acid pKa: 18.617495
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.130305
• LogD (pH = 7.4): 4.130305
• Log P: 4.130305
• Molar Refractivity: 65.8193 cm^3
• Polarizability: 24.73253 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.523

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%