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

• ChemBase ID: 26269
• Molecular Formular: C11H15NO4S
• Molecular Mass: 257.3061
• Monoisotopic Mass: 257.07217897
• SMILES: c1(c(sc(c1C)C(=O)OCC)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(c(c1C)C(=O)OCC)N
• InChI: InChI=1S/C11H15NO4S/c1-4-15-10(13)7-6(3)8(17-9(7)12)11(14)16-5-2/h4-5,12H2,1-3H3
• InChIKey: DGVXLHAJVRRLGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-diethyl 5-amino-3-methylthiophene-2,4-dicarboxylate
• IUPAC Traditional name: 2,4-diethyl 5-amino-3-methylthiophene-2,4-dicarboxylate
• Synonyms: Diethyl 5-amino-3-methyl-2,4-thiophenedicarboxylate; Diethyl 5-amino-3-methylthiophene-2,4-dicarboxylate; 5-氨基-3-甲基-2,4-噻酚二羧酸二乙酯

Database IDs

• CAS Number: 4815-30-9
• EC Number: 225-388-0
• MDL Number: MFCD00005450
• PubChem SID: 160989576; 24849797
• PubChem CID: 78537

CALCULATED PROPERTIES

• Acid pKa: 15.965905
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1071885
• LogD (pH = 7.4): 3.1071885
• Log P: 3.1071885
• Molar Refractivity: 65.3972 cm^3
• Polarizability: 24.55107 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-108 °C(lit.)
• Partition Coefficient: 1.596

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 99%
• Empirical Formula (Hill Notation): C11H15NO4S

DETAILS

Sigma Aldrich - 159174

Packaging
10 g in glass bottle