2,4-Dichloro-5-ethylpyrimidine

HCID 10012458CAS 34171-40-9

Substructure search Find similar structures

Basic information

Standard SMILES: CCc1cnc(Cl)nc1Cl
InChIKey: YFYFVWTWMBQHOH-UHFFFAOYSA-N
Molecular formula: C6H6Cl2N2
Average molar mass: 177.03 g/mol
Monoisotopic mass: 175.99080355

Names & identifiers

Preferred name: 2,4-Dichloro-5-ethylpyrimidine
IUPAC: 2,4-dichloro-5-ethylpyrimidine
English name: 2,4-dichloro-5-ethylpyrimidine
Molecular formula: C6H6Cl2N2
Molecular weight: 177.03

Names & synonyms

2,4-dichloro-5-ethylpyrimidine34171-40-9DTXSID50434093RefChem:246229DTXCID703849202,4-dichloro-5-ethyl-pyrimidineMFCD11040247Pyrimidine, 2,4-dichloro-5-ethyl-SCHEMBL4579208SB57703SY037670EN300-6745883

Show more names

2,4-Dichloro-5-ethyl-1,3-diazine2,4-Dichloro-5-ethylpyrimidine 97%

Z11983053372,4-dichloro-5-ethylpyrimethyl 2,4-dichloropyrimidineSCHEMBL23457248SCHEMBL27809349SCHEMBL30238970WLZ5115AKOS006308061

Database identifiers

CAS: 34171-40-9
PubChem CID: 10012458
DTXSID: DTXSID50434093
EC Number: 990-181-0

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 25.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 110

Physicochemical properties

Boiling point: 246 ℃ · 246℃
Density: 1.335 · 1.335
Flash point: 126 ℃ · 126℃
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: -2.5 · -2.50±0.29(Predicted)
Appearance: White to off-white Solid
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 280 · P280-P309+P311
Risk Statements: 41 · 41
Safety Statements: 26 · 26-39
RIDADR: 3261 · 3261
HazardClass: 8 · 8
PackingGroup: Ⅱ
HS Code: 2933599590 · 2933599590

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

ridadr: 3261
hs_code: 2933599590
risk_code: 41
Signal word: Danger
Symbol(GHS): GHS05
safety_code: 26-39
hazard_class: 8
packing_group: Ⅱ
Hazard statements: H314
Precautionary statements: P280-P309+P311

Chemistry & industry

Applications

Uses2,4-Dichloro-5-ethylpyrimidine is a reactant used for the synthesis of pyrimidine derivatives as inhibitors of dipeptidyl peptidase IV, TBK1/IKKε kinases, and as an inhibitor of a hedgehog signaling pathway.