Ethyl 2-amino-4-(thiophen-2-yl)thiophene-3-carboxylate
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Basic information
- CAS
243669-48-9- Standard SMILES
CCOC(=O)c1c(-c2cccs2)csc1N- InChIKey
AKFDBWIUWIWHRK-UHFFFAOYSA-N- Molecular formula
- C11H11NO2S2
- Average molar mass
- 253.3 g/mol
- Monoisotopic mass
- 253.02312059
Names & identifiers
- Preferred name
- Ethyl 2-amino-4-(thiophen-2-yl)thiophene-3-carboxylate
- IUPAC
- ethyl 2-amino-4-thiophen-2-ylthiophene-3-carboxylate
- English name
- ETHYL 2-AMINO-4-(2-THIENYL)THIOPHENE-3-CARBOXYLATE
- Molecular formula
- C11H11NO2S2
- Molecular weight
- 253.34
Names & synonyms
ethyl 2-amino-4-(thiophen-2-yl)thiophene-3-carboxylateRefChem:594155858-025-5243669-48-9Ethyl 2-Amino-4-(2-thienyl)thiophene-3-carboxylateethyl 5'-amino-[2,3'-bithiophene]-4'-carboxylateethyl 5'-amino-2,3'-bithiophene-4'-carboxylateethyl 2-amino-4-thiophen-2-ylthiophene-3-carboxylateMFCD00115120Ethyl 5'-Amino[2,3'-Bithiophene]-4'-CarboxylateMLS000711402[2,3'-Bithiophene]-4'-carboxylicacid, 5'-amino-, ethyl ester
Show more names
AKOS BBS-00002564BUTTPARK 29\08-50ETHYL 2-AMINO-4-(2-THIENYL)-3-THIOPHENECARBOXYLATEEthyl 2-amino-4-(thien-2-yl)thiophene-3-carboxylate5'-AMINO-[2,3']BITHIOPHENYL-4'-CARBOXYLIC ACID ETHYL ESTER[2,3'-Bithiophene]-4'-carboxylic acid, 5'-amino-, ethyl ester2-amino-4-thiophen-2-yl-3-thiophenecarboxylic acid ethyl ester
SMR000281169Maybridge1_003774SCHEMBL689546cid_718227orb3030054CHEMBL1555771BDBM34891HMS552D12
Database identifiers
- CAS
243669-48-9- PubChem CID
- 718227
- DTXSID
DTXSID30352084- ChEMBL
CHEMBL1555771- EC Number
- 858-025-5
- Nikkaji
- J1.227.995G
Properties
Computed structural propertiesFilling in
- XLogP
- 3.4
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 262
Experimental & physicochemical properties
Solubility26.8 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 85 °C · 85 °C
- Boiling point
- 389.3 · 389.3±42.0 °C(Predicted)
- Density
- 1.33 · 1.330±0.06 g/cm3(Predicted)
- pka
- -0.39 · -0.39±0.10(Predicted)
- form
- solid
- InChI
- 1S/C11H11NO2S2/c1-2-14-11(13)9-7(6-16-10(9)12)8-4-3-5-15-8/h3-6H,2,12H2,1H3
- InChIKey
- AKFDBWIUWIWHRK-UHFFFAOYSA-N
- SMILES
- O=C(OCC)C1=C(N)SC=C1C2=CC=CS2
- CAS DataBase Reference
- 243669 · 243669-48-9
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- WGK 3
- hs_code
- 2934999090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P302+P352-P305+P351+P338-P321-P405-P501
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
1 records
Compound notes
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