Ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate (HCID 78262)

Names & identifiers

Preferred name: Ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
IUPAC: ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
English name: ETHYL 2-AMINO-4,5,6,7-TETRAHYDROBENZO[B]THIOPHENE-3-CARBOXYLATE
Molecular formula: C11H15NO2S
Molecular weight: 225.31

Names & synonyms

4506-71-2Ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylateEthyl 2-amino-4,5,6,7-tetrahydrobenzo(b)thiophene-3-carboxylateNSC 99005EINECS 224-823-1DTXSID60196372RefChem:594141DTXCID70118863224-823-1Ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateMFCD000058622-Amino-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester

Show more names

105461EOS-62180AKOS 92528AKOS B000472AKOS BBB/012AKOS MSC-0429ASISCHEM N39354AKOS BBS-00004584CBI-BB ZERO/004885

Benzo[b]thiophene-3-carboxylic acid, 2-amino-4,5,6,7-tetrahydro-, ethyl esterNSC990052-Amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylic Acid Ethyl EsterCHEMBL338479ethyl 2-amino-4,5,6,7-tetrahydrobenzothiophene-3-carboxylateHMS551F13SMR0000689302-Amino-3-ethoxycarbonyl-4,5-tetramethylenethiophene

Database identifiers

CAS: 4506-71-2
PubChem CID: 78262
DTXSID: DTXSID60196372
ChEMBL: CHEMBL338479
EC Number: 224-823-1
Nikkaji: J202J

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 80.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 247

Physicochemical properties

Melting point: 114 · 114-116 °C(lit.)
Boiling point: 407.5 · 407.5±45.0 °C(Predicted)
Density: 1.235 · 1.235±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
pka: 0.53 · 0.53±0.20(Predicted)
form: Fine Crystalline Powder
color: Yellow
InChI: InChI=1S/C11H15NO2S/c1-2-14-11(13)9-7-5-3-4-6-8(7)15-10(9)12/h2-6,12H2,1H3
InChIKey: CDYVTVLXEWMCHU-UHFFFAOYSA-N
SMILES: C12CCCCC=1C(C(OCC)=O)=C(N)S2
CAS DataBase Reference: 4506 · 4506-71-2(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 6 · GHS06,GHS07
Signal word: Warning
Hazard statements: 301 · H301-H311-H332-H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P280-P302+P352-P322
Hazard Codes: Xn,Xi
Risk Statements: 36 · 36/37/38-22
Safety Statements: 36 · 36/37/39-26-22
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29339900 · 29339900
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (33.3%)

Safety data

wgk: 3
hs_code: 29339900
risk_code: 36/37/38-22
Signal word: Warning
Symbol(GHS): GHS06,GHS07
hazard_code: Xn,Xi
safety_code: 36/37/39-26-22
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H301-H311-H332-H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P280-P302+P352-P322

Chemistry & industry

Applications · 1 item

UsesEthyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate was used in the preparation of:thienopyrimidine derivativesazo dyesN-(3-ethoxycarbonyl-4,5,6,7-tetrahydrobenzo[b]thien-2-yl)-2-aryl hydrazono-3-oxobutanamide derivativestetrahydrobenzo[b]thiophene dyes