4-Chloro-2-(methylthio)pyrimidine-5-carboxylic acid ethyl ester

HCID 80008
NotesReactions
Substructure searchFind similar structures

Basic information

CAS
5909-24-0
Standard SMILES
CCOC(=O)c1cnc(SC)nc1Cl
InChIKey
SNNHLSHDDGJVDM-UHFFFAOYSA-N
Molecular formula
C8H9ClN2O2S
Average molar mass
232.69 g/mol
Monoisotopic mass
232.00732621

Overview

structure in first source

Names & identifiers

Preferred name
4-Chloro-2-(methylthio)pyrimidine-5-carboxylic acid ethyl ester
IUPAC
ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate
English name
Ethyl 4-chloro-2-methylthio-5-pyrimidinecarboxylate
Molecular formula
C8H9ClN2O2S
Molecular weight
232.69

Names & synonyms

4-Chloro-2-(methylthio)pyrimidine-5-carboxylic Acid Ethyl Esterethyl 4-chloro-MPCRefChem:1387575909-24-0ethyl 4-chloro-2-(methylthio)pyrimidine-5-carboxylateEthyl 4-chloro-2-methylthio-5-pyrimidinecarboxylateethyl 4-chloro-2-(methylsulfanyl)pyrimidine-5-carboxylateEthyl 4-chloro-2-methylthiopyrimidine-5-carboxylate4-Chloro-2-methylsulfanyl-pyrimidine-5-carboxylic acid ethyl esterC8H9ClN2O2Sethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate2-methylthio-4-chloro-5-ethoxycarbonylpyrimidine
Show more names
4-Chloro-5-ethoxycarbonyl-2-methylthiopyrimidineethyl 4-chloro-2-methylthio-5-pyrimidine-carboxylNSC 123534SIEHE AV22429BUTTPARK 45\03-53Avanafil Impurity 69Ethyl4-chloro-2-met...thio-5-pyrimidinecarboxyL
MFCD000060854-Chloro-5-carbethoxy-2-methylthiopyrimidine5-Pyrimidinecarboxylic acid, 4-chloro-2-(methylthio)-, ethyl ester3EZY6B6CLY4-Chloro-2-methylsulfanylpyrimidine-5-carboxylic acid ethyl esterethyl 4-chloro-2-methylthio-5-pyrimidine carboxylateGEO-01330Ethyl 4-chloro-2-(methylthio)-5-pyrimidinecarboxylate

Database identifiers

CAS
5909-24-0
PubChem CID
80008
DTXSID
DTXSID20207832
UNII
3EZY6B6CLY
EC Number
227-619-0
Nikkaji
J124.092G

Properties

Computed structural properties

XLogP
2.2
Topological polar surface area
77.4 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
5
Rotatable bonds
4
Heavy atoms
14

Physicochemical properties

Melting point
60 · 60-63 °C (lit.)
Boiling point
132 °C/0.4mmHg · 132°C/0.4mmHg(lit.)
Density
1.37 · 1.37±0.1 g/cm3(Predicted)
storage temp.
2 · 2-8°C
solubility
Chloroform, Ethyl Acetate
pka
-2.19 · -2.19±0.29(Predicted)

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 1.7% (1 of 60) of reports.

Danger

H315 (98.3%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 60 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 04-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24274
Hazard Classes and CategoriesSkin Irrit. 2 (98.3%)

Safety data

PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
3
hs_code
29339900
risk_code
36/37/38
Signal word
Warning
Symbol(GHS)
GHS07

Chemistry & industry

Applications

UsesA pyrimidine derivative as inhibitor of Streptococcus faecium, Lactobacillus casei, and Pediococcus cerevisiae

UsesEthyl 4-chloro-2-methylthio-5-pyrimidinecarboxylate was used in the synthesis of pyrimidinopyridones, potential inhibitors of the FMS tyrosine kinase.

Upstream & downstream products

Suppliers100 total

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]
INTATRADE GmbH+49 3493/605464 · [email protected]
镇江中智化学科技有限公司0511-15050866711; 15050866711 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]

Related reactions

150 records
New reaction record

Compound notes

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