2-Ethyl 4-methyl 5-amino-3-methylthiophene-2,4-dicarboxylate
Basic information
- CAS
77457-04-6- Standard SMILES
CCOC(=O)c1sc(N)c(C(=O)OC)c1C- InChIKey
NWMDHEXWYNCAME-UHFFFAOYSA-N- Molecular formula
- C10H13NO4S
- Average molar mass
- 243.28 g/mol
- Monoisotopic mass
- 243.05652907
Names & identifiers
- Preferred name
- 2-Ethyl 4-methyl 5-amino-3-methylthiophene-2,4-dicarboxylate
- IUPAC
- 2-O-ethyl 4-O-methyl 5-amino-3-methylthiophene-2,4-dicarboxylate
- English name
- 5-Amino-3-methyl-thiophene-2,4-dicarboxylic acid 2-ethyl ester 4-methyl ester
- Molecular formula
- C10H13NO4S
- Molecular weight
- 243.28
Names & synonyms
77457-04-62-ethyl 4-methyl 5-amino-3-methylthiophene-2,4-dicarboxylate2-ethyl 4-methyl 5-amino-3-methyl-2,4-thiophenedicarboxylateMFCD007905092-O-ethyl 4-O-methyl 5-amino-3-methylthiophene-2,4-dicarboxylateZINC373755-Amino-3-methyl-thiophene-2,4-dicarboxylic acid 2-ethyl ester 4-methyl ester5-Amino-3-methyl-thiophene-2,4-dicarboxylic acid -2-ethyl ester 4-methyl esterethyl 5-amino-4-(methoxycarbonyl)-3-methylthiophene-2-carboxylateZINC00037375Oprea1_348260MLS000718649
Show more names
AKOS B000481AKOS BB/0094ART-CHEM-BB B0004812,4-Thiophenedicarboxylic acid, 5-amino-3-methyl-, 2-ethyl 4-methyl ester
CHEMBL1465223SCHEMBL12082955DTXSID80350151HMS2734A19ALBB-001563O2-Ethyl O4-methyl 5-amino-3-methyl-thiophene-2,4-dicarboxylateBBL008132SBB000831
Database identifiers
- CAS
77457-04-6- PubChem CID
- 674780
- DTXSID
DTXSID80350151- ChEMBL
CHEMBL1465223- Nikkaji
- J1.138.888D
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 284
Physicochemical properties
- Melting point
- 117 · 117-119 °C(Solv: ethanol (64-17-5))
- Boiling point
- 359.6 · 359.6±37.0 °C(Predicted)
- Density
- 1.282 · 1.282±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- -0.54 · -0.54±0.10(Predicted)
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_code
- Xi
- hazard_class
- IRRITANT
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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