4-Amino-6-chlorpyrimidin-5-carbaldehyd

5-Pyrimidinecarboxaldehyde, 4-amino-6-chloro-

HCID 84230CAS 14160-93-1

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Grundinformationen

Standard-SMILES: Nc1ncnc(Cl)c1C=O
InChIKey: GOJNFUXEBVBARW-UHFFFAOYSA-N
Summenformel: C5H4ClN3O
Durchschnittliche Molmasse: 157,56 g/mol
Monoisotopische Masse: 157,0042895

Namen und Bezeichner

Bevorzugter Name: 5-Pyrimidinecarboxaldehyde, 4-amino-6-chloro-
IUPAC: 4-amino-6-chloropyrimidine-5-carbaldehyde
Lokaler Name: 4-Amino-6-chlorpyrimidin-5-carbaldehyd
Englischer Name: 4-Amino-6-chloropyrimidine-5-carbaldehyde
Summenformel: C5H4ClN3O
Molmasse: 157.56

Namen und Synonyme

14160-93-14-Amino-6-chloropyrimidine-5-carbaldehyde4-Amino-6-chloropyrimidine-5-carboxaldehyde5-Pyrimidinecarboxaldehyde, 4-amino-6-chloro-EINECS 238-005-7DTXSID6065717RefChem:537784DTXCID2034596238-005-74-Amino-6-chloro-5-pyrimidinecarbaldehyde4-AMINO-6-CHLORO-PYRIMIDINE-5-CARBALDEHYDEMFCD03789626

Weitere Namen anzeigen

RARECHEM AK ML 05694-aMino-6-chloropyriMidin-5-carbaldehyde4-AMI-6-CHLORO-PYRIMIDINE-5-CARBALDEHYDE4-Chloro-6-aminopyrimidine-5-carbaldehyde4-aMino-6-chloro-pyriMidine-5-carbaledhyde5-PyriMidinecarbaldehyde, 4-aMino-6-chloro

4-Amino-6-chloro-5-pyrimidinecarboxaldehydeSCHEMBL678617AB1045SBB087230AKOS005070028AB16151CS-W016215NA57367

Datenbank-Bezeichner

CAS: 14160-93-1
PubChem CID: 84230
DTXSID: DTXSID6065717
EC Number: 238-005-7
Nikkaji: J216.889H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,8
Polarare Oberfläche (TPSA): 68,9 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 132

Physikochemische Eigenschaften

Schmelzpunkt: 300 °C · >300°C
Siedepunkt: 355.9 · 355.9±42.0 °C(Predicted)
Dichte: 1.548 · 1.548±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
Aggregatzustand: Solid
pka: 0.72 · 0.72±0.10(Predicted)
InChI: InChI=1S/C5H4ClN3O/c6-4-3(1-10)5(7)9-2-8-4/h1-2H,(H2,7,8,9)
InChIKey: GOJNFUXEBVBARW-UHFFFAOYSA-N
SMILES: C1=NC(Cl)=C(C=O)C(N)=N1
EPA chemische Informationen: 5 · 5-Pyrimidinecarboxaldehyde, 4-amino-6-chloro- (14160-93-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 2 reports by companies from 2 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 CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Sicherheitsdaten

tsca: TSCA listed
hs_code: 29335990
risk_code: 43-36/37/38
hazard_code: Xi
safety_code: 36/37-36/37/39-26
hazard_class: IRRITANT

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information5-Pyrimidinecarboxaldehyde, 4-amino-6-chloro-: INACTIVE

Anwendungen · 1 Eintrag

Verwenden4-Amino-6-chloropyrimidine-5-carbaldehyde is an important pharmaceutical intermediate compound that can be used in the preparation of ENPP1 inhibitors [1]. Furthermore, it serves as a key starting material for the synthesis of novel 4-amino-pyrimidine-5-formyl oxime VEGFR-2 inhibitors [2].