4-Chloro-2-methylpyrimidine

HCID 424447

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Grundinformationen

CAS: 4994-86-9
Standard-SMILES: Cc1nccc(Cl)n1
InChIKey: WDTVJRYCMIZPMX-UHFFFAOYSA-N
Summenformel: C5H5ClN2
Durchschnittliche Molmasse: 128,56 g/mol
Monoisotopische Masse: 128,0141259

Namen und Bezeichner

Bevorzugter Name: 4-Chloro-2-methylpyrimidine
IUPAC: 4-chloro-2-methylpyrimidine
Englischer Name: 4-Chloro-2-methylpyrimidine
Summenformel: C5H5ClN2
Molmasse: 128.56

Namen und Synonyme

4-Chloro-2-methylpyrimidine4994-86-9Pyrimidine, 4-chloro-2-methyl-DTXSID40329848RefChem:98388DTXCID20280943800-409-1WDTVJRYCMIZPMX-UHFFFAOYSA-N4-Chloro-2-methyl-pyrimidineMFCD002340692-methyl-4-chloropyrimidineAKOS000557983

Weitere Namen anzeigen

CHEMBRDG-BB 40154624-Chloro-2-methylpyrimidine95%4-Chloro-2-methylpyrimidine >2-methyl-4-chloro-[3,4-d]-pyrimidine4-chloro-2-methylpyrimidine(SALTDATA: FREE)Pyrimidine, 4-chloro-2-methyl- (7CI,8CI,9CI)

GS-58224-Chloro-2-methylpyrimidine, AldrichCPRAC-25270C2835EN300-65257BCP30392Dasatinib Impurity RDIMETHYLBENZYLCARBINYLPROPIONATE

Datenbank-Bezeichner

CAS: 4994-86-9
PubChem CID: 424447
DTXSID: DTXSID40329848
EC Number: 800-409-1
Nikkaji: J526.186D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 25,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 8
Formalladung: 0
Komplexität: 76

Physikochemische Eigenschaften

Schmelzpunkt: 55 to · 55.0 to 59.0 °C
Siedepunkt: 168 °C · 168°C(lit.)
Dichte: 1.234 · 1.234±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
Aggregatzustand: powder to crystal
pka: 0.47 · 0.47±0.20(Predicted)
Farbe: White to Brown
InChI: InChI=1S/C5H5ClN2/c1-4-7-3-2-5(6)8-4/h2-3H,1H3
InChIKey: WDTVJRYCMIZPMX-UHFFFAOYSA-N
SMILES: C1(C)=NC=CC(Cl)=N1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (83.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (50%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, 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 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)；Skin Irrit. 2 (83.3%)；Eye Dam. 1 (50%)；Eye Irrit. 2 (33.3%)；STOT SE 3 (50%)

Sicherheitsdaten

hs_code: 2933599590
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 Oral

Chemie und Industrie

Anwendungen

Verwenden4-Chloro-2-methylpyrimidine is a reagent in the preparation of (pyridylmethyl)-/(pyrimidin-4-ylmethyl)-dihydroquinolines as antagonists against CXCR4.