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

• ChemBase ID: 26499
• Molecular Formular: C16H25NO2S
• Molecular Mass: 295.4402
• Monoisotopic Mass: 295.16060005
• SMILES: c1(c(sc2c1CCCCCCCCCC2)N)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)sc2c1CCCCCCCCCC2
• InChI: InChI=1S/C16H25NO2S/c1-19-16(18)14-12-10-8-6-4-2-3-5-7-9-11-13(12)20-15(14)17/h2-11,17H2,1H3
• InChIKey: OQGJIDZQAODQGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01922136
• PubChem SID: 160989806
• PubChem CID: 3327312

CALCULATED PROPERTIES

• Acid pKa: 18.625128
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.9963403
• LogD (pH = 7.4): 5.9963403
• Log P: 5.9963403
• Molar Refractivity: 84.0757 cm^3
• Polarizability: 32.0778 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false