propan-2-yl 2-amino-5-methylthiophene-3-carboxylate

• ChemBase ID: 26527
• Molecular Formular: C9H13NO2S
• Molecular Mass: 199.27002
• Monoisotopic Mass: 199.06669966
• SMILES: c1(c(sc(c1)C)N)C(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)c1cc(sc1N)C)C
• InChI: InChI=1S/C9H13NO2S/c1-5(2)12-9(11)7-4-6(3)13-8(7)10/h4-5H,10H2,1-3H3
• InChIKey: SQYDOEVIKFRLKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-amino-5-methylthiophene-3-carboxylate
• IUPAC Traditional name: isopropyl 2-amino-5-methylthiophene-3-carboxylate
• Synonyms: isopropyl 2-amino-5-methyl-3-thiophenecarboxylate; Isopropyl 2-amino-5-methylthiophene-3-carboxylate

Database IDs

• CAS Number: 350998-01-5
• MDL Number: MFCD01922628
• PubChem SID: 160989834
• PubChem CID: 4363091

CALCULATED PROPERTIES

• Acid pKa: 18.630976
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1634786
• LogD (pH = 7.4): 3.1634786
• Log P: 3.1634786
• Molar Refractivity: 53.2731 cm^3
• Polarizability: 20.033604 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