2,4-dimethyl 5-amino-3-methylthiophene-2,4-dicarboxylate

• ChemBase ID: 26323
• Molecular Formular: C9H11NO4S
• Molecular Mass: 229.25294
• Monoisotopic Mass: 229.04087884
• SMILES: c1(c(sc(c1C)C(=O)OC)N)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(c(c1C)C(=O)OC)N
• InChI: InChI=1S/C9H11NO4S/c1-4-5(8(11)13-2)7(10)15-6(4)9(12)14-3/h10H2,1-3H3
• InChIKey: JNLHLSOENLVUIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl 5-amino-3-methylthiophene-2,4-dicarboxylate
• IUPAC Traditional name: 2,4-dimethyl 5-amino-3-methylthiophene-2,4-dicarboxylate
• Synonyms: Dimethyl 5-amino-3-methylthiophene-2,4-dicarboxylate

Database IDs

• CAS Number: 103765-33-9
• MDL Number: MFCD00159553
• PubChem SID: 160989630
• PubChem CID: 607607

CALCULATED PROPERTIES

• Acid pKa: 15.975453
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3935726
• LogD (pH = 7.4): 2.3935726
• Log P: 2.3935726
• Molar Refractivity: 55.9 cm^3
• Polarizability: 20.913074 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false