propan-2-yl 2-aminothiophene-3-carboxylate

• ChemBase ID: 26705
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: c1(C(=O)OC(C)C)c(scc1)N
• Canonical SMILES: CC(OC(=O)c1ccsc1N)C
• InChI: InChI=1S/C8H11NO2S/c1-5(2)11-8(10)6-3-4-12-7(6)9/h3-5H,9H2,1-2H3
• InChIKey: XDZGFDGFDORWCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-aminothiophene-3-carboxylate
• IUPAC Traditional name: isopropyl 2-aminothiophene-3-carboxylate
• Synonyms: Isopropyl 2-aminothiophene-3-carboxylate

Database IDs

• CAS Number: 31891-08-4
• MDL Number: MFCD03422703
• PubChem SID: 160990012
• PubChem CID: 4512126

CALCULATED PROPERTIES

• Acid pKa: 17.745184
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5176177
• LogD (pH = 7.4): 2.5176177
• Log P: 2.5176177
• Molar Refractivity: 48.2168 cm^3
• Polarizability: 18.280851 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