Ethyl 2-amino-5-ethyl-3-thenoate

HCID 78263

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 4507-13-5
Standard SMILES: CCOC(=O)c1cc(CC)sc1N
InChIKey: WJZCEFNVWQJNQI-UHFFFAOYSA-N
Molecular formula: C9H13NO2S
Average molar mass: 199.27 g/mol
Monoisotopic mass: 199.06669966

Names & identifiers

Preferred name: Ethyl 2-amino-5-ethyl-3-thenoate
IUPAC: ethyl 2-amino-5-ethylthiophene-3-carboxylate
English name: ETHYL 2-AMINO-5-ETHYLTHIOPHENE-3-CARBOXYLATE
Molecular formula: C9H13NO2S
Molecular weight: 199.27

Names & synonyms

Ethyl 2-amino-5-ethyl-3-thenoateEINECS 224-824-7DTXSID20196373NSC 159633RefChem:594188DTXCID30118864224-824-7ethyl 2-amino-5-ethylthiophene-3-carboxylate4507-13-5MFCD00015559Ethyl 2-amino-5-ethyl-3-thiophenecarboxylate2-Amino-5-ethyl-thiophene-3-carboxylic acid ethyl ester

Show more names

AURORA 20934AKOS B000755AKOS MSC-0425AKOS BBS-00004633ART-CHEM-BB B000755OTAVA-BB BB7014320707He diced net division

Ethyl 2-amino-5-ethyl-thiophene-3-carboxylateKajaku3-Thiophenecarboxylic acid, 2-amino-5-ethyl-, ethyl esterOprea1_538418MLS000081808SCHEMBL1973680CHEMBL1335278HMS2269H17

Database identifiers

CAS: 4507-13-5
PubChem CID: 78263
DTXSID: DTXSID20196373
ChEMBL: CHEMBL1335278
EC Number: 224-824-7
Nikkaji: J205.883I

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 80.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 13
Formal charge: 0
Complexity: 186

Physicochemical properties

Melting point: 73 °C · 73°C
Boiling point: 312.7 · 312.7±42.0 °C(Predicted)
Density: 1.183 · 1.183±0.06 g/cm3(Predicted)
form: solid
pka: 0.39 · 0.39±0.10(Predicted)
InChI: 1S/C9H13NO2S/c1-3-6-5-7(8(10)13-6)9(11)12-4-2/h5H,3-4,10H2,1-2H3
InChIKey: WJZCEFNVWQJNQI-UHFFFAOYSA-N
SMILES: NC(S1)=C(C(OCC)=O)C=C1CC
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
WGK Germany: 3 · WGK 3
HazardClass: IRRITANT
HS Code: 29349990 · 29349990
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Safety data

wgk: WGK 3
hs_code: 29349990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36/37/39
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501

Chemistry & industry

Applications · 1 item

UsesEthyl 2-Amino-5-ethylthiophene-3-carboxylate is used as a reagent in the synthesis of 2-amino-4-oxo-5-substituted-6-ethylthieno[2,3-d]pyrimidines as dual thymidylate synthase and dihydrofolate reductase inhibitors and as antitumor agents. Also used as a reagent in the synthesis of the necroptosis inhibitor, Necrostatin-5 (Nec-5).