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

• ChemBase ID: 26502
• Molecular Formular: C18H29NO2S
• Molecular Mass: 323.49336
• Monoisotopic Mass: 323.19190017
• SMILES: c1(c(sc2c1CCCCCCCCCC2)N)C(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)c1c(N)sc2c1CCCCCCCCCC2)C
• InChI: InChI=1S/C18H29NO2S/c1-13(2)21-18(20)16-14-11-9-7-5-3-4-6-8-10-12-15(14)22-17(16)19/h13H,3-12,19H2,1-2H3
• InChIKey: GWEIHWJSQYATJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01993637
• PubChem SID: 160989809
• PubChem CID: 3621280

CALCULATED PROPERTIES

• Acid pKa: 18.609856
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.7697234
• LogD (pH = 7.4): 6.7697234
• Log P: 6.7697234
• Molar Refractivity: 93.2431 cm^3
• Polarizability: 35.756317 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