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

• ChemBase ID: 26501
• Molecular Formular: C18H29NO2S
• Molecular Mass: 323.49336
• Monoisotopic Mass: 323.19190017
• SMILES: c1(c(sc2c1CCCCCCCCCC2)N)C(=O)OCCC
• Canonical SMILES: CCCOC(=O)c1c(N)sc2c1CCCCCCCCCC2
• InChI: InChI=1S/C18H29NO2S/c1-2-13-21-18(20)16-14-11-9-7-5-3-4-6-8-10-12-15(14)22-17(16)19/h2-13,19H2,1H3
• InChIKey: OQJYPWIEDHASEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01993636
• PubChem SID: 160989808
• PubChem CID: 5146182

CALCULATED PROPERTIES

• Acid pKa: 18.616964
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.875671
• LogD (pH = 7.4): 6.875671
• Log P: 6.875671
• Molar Refractivity: 93.3483 cm^3
• Polarizability: 35.756306 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false