ethyl 2-amino-4H,5H,6H,7H,8H,9H,10H,11H,12H,13H-cyclododeca[b]thiophene-3-carboxylate

• ChemBase ID: 26500
• Molecular Formular: C17H27NO2S
• Molecular Mass: 309.46678
• Monoisotopic Mass: 309.17625011
• SMILES: c1(c(sc2c1CCCCCCCCCC2)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc2c1CCCCCCCCCC2
• InChI: InChI=1S/C17H27NO2S/c1-2-20-17(19)15-13-11-9-7-5-3-4-6-8-10-12-14(13)21-16(15)18/h2-12,18H2,1H3
• InChIKey: UPRNBYHQTZQOLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4H,5H,6H,7H,8H,9H,10H,11H,12H,13H-cyclododeca[b]thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4H,5H,6H,7H,8H,9H,10H,11H,12H,13H-cyclododeca[b]thiophene-3-carboxylate
• Synonyms: Ethyl 2-amino-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate

Database IDs

• MDL Number: MFCD01114985
• PubChem SID: 160989807
• PubChem CID: 4565366

CALCULATED PROPERTIES

• Acid pKa: 18.617496
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.3531485
• LogD (pH = 7.4): 6.3531485
• Log P: 6.3531485
• Molar Refractivity: 88.8243 cm^3
• Polarizability: 33.916687 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false