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

• ChemBase ID: 26309
• Molecular Formular: C13H19NO2S
• Molecular Mass: 253.36046
• Monoisotopic Mass: 253.11364985
• SMILES: c1(c(sc2c1CCCCC2)N)C(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)c1c(N)sc2c1CCCCC2)C
• InChI: InChI=1S/C13H19NO2S/c1-8(2)16-13(15)11-9-6-4-3-5-7-10(9)17-12(11)14/h8H,3-7,14H2,1-2H3
• InChIKey: WUJCNUNGGPFMTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-amino-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate
• IUPAC Traditional name: isopropyl 2-amino-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate
• Synonyms: Isopropyl 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

Database IDs

• MDL Number: MFCD01114971
• PubChem SID: 160989616
• PubChem CID: 2887403

CALCULATED PROPERTIES

• Acid pKa: 18.609854
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5468802
• LogD (pH = 7.4): 4.5468802
• Log P: 4.5468802
• Molar Refractivity: 70.2381 cm^3
• Polarizability: 26.566973 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false