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Ethyl 5-chloro-1H-indole-2-carboxylate

Ethyl 5-chloro-1H-indole-2-carboxylate structure

CAS No:
4792-67-0
Formula:
C11H10ClNO2
Chemical Name:
Ethyl 5-chloro-1H-indole-2-carboxylate
Synonyms:
1H-Indole-2-carboxylic acid,5-chloro-,ethyl ester;Indole-2-carboxylic acid,5-chloro-,ethyl ester;Ethyl 5-chloroindole-2-carboxylate;5-Chloroindole-2-carboxylic acid ethyl ester;5-Chloro-2-ethoxycarbonylindole;5-Chloro-1H-indole-2-carboxylic acid ethyl ester;NSC 94209;Ethyl 5-chloro-1H-indole-2-carboxylate
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

Description

yellowish to light brown crystalline powder

5-Chloroindole-2-carboxylic acid ethyl ester is a used in the synthetic preparation of a potent anticonvulsant Ethyl 4-methylamino-5,7-dichloro-2-quinolinecarboxylate.

Ethyl 5-chloro-1H-indole-2-carboxylate Basic Attributes

Molecular Weight：

223.66

Exact Mass：

223.66

BRN：

170255

EC Number：

225-345-6

NSC Number：

94209

DSSTox ID：

DTXSID90197352

HScode：

2933990090

Characteristics

PSA：

42.1

XLogP3：

3.8

Appearance：

Yellow to orange to tan or light brown Powder or Crystals

Density：

1.3±0.1 g/cm3

Melting Point：

167-168 °C @ Solvent: Ethanol

Boiling Point：

375°C at 760 mmHg

Flash Point：

180.6±22.3 °C

Refractive Index：

1.630

Storage Conditions：

Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

36/37/38

safety instructions：

24/25-37-26

Marks：

Hazard note：

Irritant

Stability/Shelf Life：

Stable under normal temperatures and pressures.

Precautionary statement(s)：

P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501

Hazard Statements：

H315

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 5 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Ethyl 5-chloro-1H-indole-2-carboxylate Use and Manufacturing

Methods of Manufacturing

500 g of polyphosphoric acid and 250 g of phosphoric acid were mixed and heated to 70 ° C with stirring, In part by adding the raw material 4-chlorophenylhydrazine pyruvate phenyl hydrazone 70 grams, control the temperature range of 70 ~ 90 , 1 hour to complete the raw materials, continue to control the temperature response of 40 minutes to complete the monitoring reaction, Poured into 1500 grams of ice water mixture, cooled, filtered and dried to give the product as a pale yellow solid, Dried to get5-chloroindole-2-carboxylic acidEthyl ester58 grams, the yield of 90percentA mixture of compound 2a (96 g, 0.4 mol) and polyphosphoric acid (960 g) was heated to 100 °C for 4 h and then poured into crush ice with acutely stirring. The precipitate was collected by filtration, washed with water and dried. The crude product was purified by recrystallization from ethanol. 3a was obtained as a white solid (39.4 g, 44percent). m.p. 175 °C. ESI-MS m/z: 222.6 (Cl = 35), 224.6 (Cl = 37) [M - H]

Uses

5-Chloroindole-2-carboxylic acid ethyl ester is a used in the synthetic preparation of a potent anticonvulsant Ethyl 4-methylamino-5,7-dichloro-2-quinolinecarboxylate.

Computed Properties

Molecular Weight:223.65
XLogP3:3.8
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:3
Exact Mass:223.0400063
Monoisotopic Mass:223.0400063
Topological Polar Surface Area:42.1
Heavy Atom Count:15
Complexity:247
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Synthesis Route

91473-66-4

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Ethyl 5-chloro-2-indolecarboxylate

CAS No.: 4792-67-0

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CAS No.: 4792-67-0

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Guide of Ethyl 5-chloro-1H-indole-2-carboxylate

Description
Basic Attributes
Characteristics
Safety Information
Use and Manufacturing
Computed Properties
Synthesis Route
Recommended Suppliers
Latest News
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Ethyl 5-chloro-1H-indole-2-carboxylate

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