5-Chlorpyrimidin-2-amin

2-Pyrimidinamine, 5-chloro-

HCID 79479CAS 5428-89-7

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Grundinformationen

Standard-SMILES: Nc1ncc(Cl)cn1
InChIKey: OQZMDDKDHRIGDY-UHFFFAOYSA-N
Summenformel: C4H4ClN3
Durchschnittliche Molmasse: 129,55 g/mol
Monoisotopische Masse: 129,00937481

Namen und Bezeichner

Bevorzugter Name: 2-Pyrimidinamine, 5-chloro-
IUPAC: 5-chloropyrimidin-2-amine
Lokaler Name: 5-Chlorpyrimidin-2-amin
Englischer Name: 5-Chloropyrimidin-2-amine
Summenformel: C4H4ClN3
Molmasse: 129.55

Namen und Synonyme

5-Chloropyrimidin-2-amine2-Pyrimidinamine, 5-chloro-5-Chloro-2-pyrimidinaminePyrimidine, 2-amino-5-chloro-EINECS 226-581-2NSC 13326BRN 0110914DTXSID90638755-25-10-00084 (Beilstein Handbook Reference)RefChem:483428DTXCID8041662226-581-2

Weitere Namen anzeigen

5-chloro-pyrimidin-2-ylamineTIMTEC-BB SBB0054865-chloro-2-pyrimidinamin2-amino-5-chloro-pyrimidin5-CHLORO-2-AMINOPYRIMIDINE5-chloro-2-pyrimidinylamine

2-Amino-5-chloropyrimidine5428-89-7MFCD00014604NSC-133265-chlorpyrimidin-2-amin5-chloropyrimidine-2-ylamineNSC13326LVC9BC7LGW

Datenbank-Bezeichner

CAS: 5428-89-7
PubChem CID: 79479
DTXSID: DTXSID9063875
UNII: LVC9BC7LGW
EC Number: 226-581-2
Nikkaji: J2.234I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,5
Polarare Oberfläche (TPSA): 51,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 8
Formalladung: 0
Komplexität: 69,7

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

Physikochemische Eigenschaften

Schmelzpunkt: 235 · 235-238 °C (lit.)
Siedepunkt: 314.6 · 314.6±34.0 °C(Predicted)
Dichte: 1.437 · 1.437±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Aggregatzustand: powder to crystal
pka: 1.93 · 1.93±0.10(Predicted)
Farbe: White to Almost white
BRN: 110914 · 110914
InChI: 1S/C4H4ClN3/c5-3-1-7-4(6)8-2-3/h1-2H,(H2,6,7,8)
InChIKey: OQZMDDKDHRIGDY-UHFFFAOYSA-N
SMILES: Nc1ncc(Cl)cn1
CAS Datenbank: 5428 · 5428-89-7(CAS DataBase Reference)
NIST chemische Informationen: 2 · 2-Amino-5-chloropyrimidine(5428-89-7)
EPA chemische Informationen: 2 · 2-Pyrimidinamine, 5-chloro- (5428-89-7)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (81.2%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (81.2%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: UN 2811 6.1/PG 3
hs_code: 29335990
RTECS-Nr.: UV6329500
risk_code: 22-41
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-36/37
hazard_class: 6.1
packing_group: Ⅲ
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 OralEye Dam. 1

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information2-Pyrimidinamine, 5-chloro-: ACTIVE

Anwendungen

Verwenden5-Chloropyrimidin-2-amine is an useful reagent of research interest in the preparation of JAK2 inhibitors for the treatment of myeloproliferative disorders and SIRT2 inhibitors for the treatment of Huntington''s disease.