propan-2-yl 2-amino-4,5-dimethylthiophene-3-carboxylate

• ChemBase ID: 26286
• Molecular Formular: C10H15NO2S
• Molecular Mass: 213.2966
• Monoisotopic Mass: 213.08234973
• SMILES: c1(c(sc(c1C)C)N)C(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)c1c(N)sc(c1C)C)C
• InChI: InChI=1S/C10H15NO2S/c1-5(2)13-10(12)8-6(3)7(4)14-9(8)11/h5H,11H2,1-4H3
• InChIKey: PXWXBFMFSLKMJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-amino-4,5-dimethylthiophene-3-carboxylate
• IUPAC Traditional name: isopropyl 2-amino-4,5-dimethylthiophene-3-carboxylate
• Synonyms: Isopropyl 2-amino-4,5-dimethylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD01114975
• PubChem SID: 160989593
• PubChem CID: 4349704

CALCULATED PROPERTIES

• Acid pKa: 18.738825
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6769
• LogD (pH = 7.4): 3.6769
• Log P: 3.6769
• Molar Refractivity: 58.3143 cm^3
• Polarizability: 21.783941 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