tert-butyl 2-aminothiophene-3-carboxylate

• ChemBase ID: 289161
• Molecular Formular: C9H13NO2S
• Molecular Mass: 199.27002
• Monoisotopic Mass: 199.06669966
• SMILES: O=C(c1c(N)scc1)OC(C)(C)C
• Canonical SMILES: O=C(c1ccsc1N)OC(C)(C)C
• InChI: InChI=1S/C9H13NO2S/c1-9(2,3)12-8(11)6-4-5-13-7(6)10/h4-5H,10H2,1-3H3
• InChIKey: MMDNHEKRFNBVIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-aminothiophene-3-carboxylate
• IUPAC Traditional name: tert-butyl 2-aminothiophene-3-carboxylate
• Synonyms: tert-Butyl 2-aminothiophene-3-carboxylate

Database IDs

• CAS Number: 59739-05-8
• PubChem SID: 180674692
• PubChem CID: 10845692

CALCULATED PROPERTIES

• Acid pKa: 17.738037
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7981944
• LogD (pH = 7.4): 2.7981944
• Log P: 2.7981944
• Molar Refractivity: 52.855 cm^3
• Polarizability: 20.110437 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%