2,3-dimethyl 4-aminothiophene-2,3-dicarboxylate

• ChemBase ID: 81693
• Molecular Formular: C8H9NO4S
• Molecular Mass: 215.22636
• Monoisotopic Mass: 215.02522877
• SMILES: s1c(c(c(c1)N)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)csc1C(=O)OC
• InChI: InChI=1S/C8H9NO4S/c1-12-7(10)5-4(9)3-14-6(5)8(11)13-2/h3H,9H2,1-2H3
• InChIKey: XQPDCUCAKYNVAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl 4-aminothiophene-2,3-dicarboxylate
• IUPAC Traditional name: 2,3-dimethyl 4-aminothiophene-2,3-dicarboxylate
• Synonyms: Dimethyl 4-aminothiophene-2,3-dicarboxylate

Database IDs

• CAS Number: 62947-31-3
• MDL Number: MFCD00205188
• PubChem SID: 162068812
• PubChem CID: 2777631

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7141552
• LogD (pH = 7.4): 1.7141552
• Log P: 1.7141552
• Molar Refractivity: 51.6989 cm^3
• Polarizability: 19.161522 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%