Ethyl 4,6-dichloropyridine-3-carboxylate

HCID 600045CAS 40296-46-6
Substructure searchFind similar structures

Basic information

Standard SMILES
CCOC(=O)c1cnc(Cl)cc1Cl
InChIKey
AAUBVINEXCCXOK-UHFFFAOYSA-N
Molecular formula
C8H7Cl2NO2
Average molar mass
220.05 g/mol
Monoisotopic mass
218.98538382

Names & identifiers

Preferred name
Ethyl 4,6-dichloropyridine-3-carboxylate
IUPAC
ethyl 4,6-dichloropyridine-3-carboxylate
English name
Ethyl 4,6-dichloronicotinate
Molecular formula
C8H7Cl2NO2
Molecular weight
220.05

Names & synonyms

ethyl 4,6-dichloropyridine-3-carboxylateRefChem:595129803-915-0Ethyl 4,6-dichloronicotinate40296-46-64,6-Dichloronicotinic acid ethyl esterMFCD002344084,6-Dichloropyridine-3-carboxylic acid ethyl ester4,6-dichloro-nicotinic acid ethyl ester2,4-dichloro-5-carbethoxypyridineCS-W002558HY-W002558
Show more names
Novobiocin Impurity 5Ethyl 4,6-dichloronitinateEthy14,6-dichloronicotinateEthyl 4,6-dicholoronicotinateEthyl 4,6-Dichloronicotinate >2,4-Dichloro-5-carbethoxypyridineEthyl 4,6-dichloronicotinate ,97%ethyl 4,6-dichloronicotinate (en)
E1068ETHYL 2,4-DICHLOROPYRIDINE-5-CARBOXYLATEEthyl4,6-DiChloronicotinate3-PYRIDINECARBOXYLIC ACID, 4,6-DICHLORO-, ETHYL ESTERFT-0617243ETHYL 4,6-DICHLORO-3-PYRIDINECARBOXYLATESCHEMBL190973orb2940434

Database identifiers

CAS
40296-46-6
PubChem CID
600045
DTXSID
DTXSID40344874
EC Number
803-915-0
Nikkaji
J89.349H

Properties

Computed structural properties

XLogP
2.7
Topological polar surface area
39.2 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
3
Heavy atoms
13

Physicochemical properties

Melting point
32 · 32-34°
Boiling point
85 °C/0.01mmHg · 85°C/0.01mmHg(lit.)
Density
1.367 · 1.367±0.06 g/cm3(Predicted)
storage temp.
Keep in dark place,Sealed in dry,Room Temperature
solubility
Soluble in methanol.
pka
-1.24 · -1.24±0.10(Predicted)

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 41 reports by companies from 4 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
29339900
risk_code
36/37/38
Signal word
Warning
Symbol(GHS)
GHS07
safety_code
26-36
hazard_class
IRRITANT

Chemistry & industry

Applications · 2 items

UsesEthyl 4,6-Dichloronicotinate acts as a reactant in the preparation of (acylamino)aminonaphthyridinones as novobiocin analogs and Hsp90 inhibitors, their antitumor activities in human breast cancer cell lines, and the effects on aptoptosis and cell cycle advancement of selected compounds.

UsesEthyl 4,6-dichloronicotinate is an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals, and dyestuffs. It is also used as a fine chemical intermediate. Ethyl-4,6-dichloronicotinate could be used as a starting material to synthesize 6-chlorothieno[3,2-c]pyridine-2-carbohydrazide-hydrazone subsidiaries[1].

Upstream & downstream products

Suppliers50 total

杭州创引化工科技有限公司0571-87086220 13516718938 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
常州沃研化工有限公司0510-83782303 13771177691 · [email protected]

Related reactions

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Linked notes

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