ethyl 2-amino-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate

HCID 264105

Notes Reactions

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Basic information

CAS: 4815-29-6
Standard SMILES: CCOC(=O)c1c(N)sc2c1CCC2
InChIKey: BOJXCJDYZJSPMZ-UHFFFAOYSA-N
Molecular formula: C10H13NO2S
Average molar mass: 211.28 g/mol
Monoisotopic mass: 211.06669966

Names & identifiers

Preferred name: ethyl 2-amino-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
IUPAC: ethyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
English name: 2-Amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid ethyl ester
Molecular formula: C10H13NO2S
Molecular weight: 211.28

Names & synonyms

Ethyl 2-Amino-4H,5H,6H-Cyclopenta[B]Thiophene-3-Carboxylateethyl 2-amino-4H,5H,6H-cyclopenta(b)thiophene-3-carboxylateRefChem:594169674-837-04815-29-6Ethyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate2-Amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid ethyl esterMFCD00102063NSC99004ethyl 2-amino-5,6-dihydro-4h-cyclopenta[b]-thiophene-3-carboxylateNSC 99004NSC-99004

Show more names

AKOS 92578AKOS BBB/009AKOS B000470AKOS MSC-0428AKOS BBS-00004585BUTTPARK 96\57-70IFLAB-BB F1386-0049OTAVA-BB BB01251600504H-CYCLOPENTA[B]THIOPHENEETHYL 2-AMINOCYCLOPENTA[B]THIOPHENE-3-CARBOXYLATE

4H-Cyclopenta[b]thiophene-3-carboxylic acid, 2-amino-5,6-dihydro-, ethyl esterAH-357/03337056ethyl 2-amino-4,5,6-trihydrocyclopenta[1,2-b]thiophene-3-carboxylate2-AMINO-5,6-DIHYDRO-4H-CYCLOPENTA(B)THIOPHENE-3-CARBOXYLIC ACID ETHYL ESTEREnamine_004067Oprea1_110819Oprea1_176113CHEMBL341097

Database identifiers

CAS: 4815-29-6
PubChem CID: 264105
DTXSID: DTXSID80294965
ChEMBL: CHEMBL341097
EC Number: 674-837-0
Nikkaji: J926.553H

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 80.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 14
Formal charge: 0
Complexity: 234

Physicochemical properties

Melting point: 90 · 90-94 °C
Boiling point: 386.8 · 386.8±42.0 °C(Predicted)
Density: 1.2079 · 1.2079 (rough estimate)
refractive index: 1.68 · 1.6800 (estimate)
storage temp.: 2 · 2-8°C(protect from light)
pka: 0.53 · 0.53±0.20(Predicted)
Appearance: Off-white to yellow Solid
InChI: InChI=1S/C10H13NO2S/c1-2-13-10(12)8-6-4-3-5-7(6)14-9(8)11/h2-5,11H2,1H3
InChIKey: BOJXCJDYZJSPMZ-UHFFFAOYSA-N
SMILES: C12CCCC=1C(C(OCC)=O)=C(N)S2
CAS DataBase Reference: 4815 · 4815-29-6(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xn,Xi
Risk Statements: 20 · 20/22-36/37/38
Safety Statements: 22 · 22-36/37/39-26
HazardClass: IRRITANT
HS Code: 29349990 · 29349990

Safety & regulation

GHS classification

GHS Classification · 4 items

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)

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 CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 29349990
risk_code: 20/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
safety_code: 22-36/37/39-26
hazard_class: IRRITANT
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Upstream & downstream products

Upstream raw materials

Downstream products

2-(Chloromethyl)-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one 5H-Cyclopenta[4,5]thieno[2,3-d]pyrimidine, 4-chloro-2-(4-chlorophenyl)-6,7-dihydro-ethyl 2-(thiophene-2-carboxamido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate 2-Mercapto-3-methyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one 4-Chloro-6-methyl-2,3-dihydro-1H-8-thia-5,7-diaza-cyclopenta[a]indene

Suppliers72 total

常州帝通化工有限公司+86-0519-88298848 · [email protected]

上海遐瑞医药科技有限公司+86-021-61551413 · [email protected]

Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]

Hunan Jibang Biological Technology Co., LTD13776644403 · [email protected]

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

Related reactions

4 records

New reaction record

HRID 22785As reactantuspto-grants-2005_02

HRID 883180As reactantuspto-grants-2012_08

HRID 1506926As reactantuspto-grants-2015_12

HRID 1570657As reactantTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

Compound notes

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