4,6-Dichlorpyrimidin-5-ylamin

5-Amino-4,6-dichloropyrimidine

HCID 79434CAS 5413-85-4

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Grundinformationen

Standard-SMILES: Nc1c(Cl)ncnc1Cl
InChIKey: NIGDWBHWHVHOAD-UHFFFAOYSA-N
Summenformel: C4H3Cl2N3
Durchschnittliche Molmasse: 163,99 g/mol
Monoisotopische Masse: 162,97040246

Namen und Bezeichner

Bevorzugter Name: 5-Amino-4,6-dichloropyrimidine
IUPAC: 4,6-dichloropyrimidin-5-amine
Lokaler Name: 4,6-Dichlorpyrimidin-5-ylamin
Englischer Name: 5-Amino-4,6-dichloropyrimidine
Summenformel: C4H3Cl2N3
Molmasse: 163.99

Namen und Synonyme

5-Amino-4,6-dichloropyrimidine5413-85-45-Pyrimidinamine, 4,6-dichloro-4,6-Dichloro-5-pyrimidinamineNSC 7851EINECS 226-503-7AI3-52090DTXSID6063850RefChem:101955DTXCID9041609NIGDWBHWHVHOAD-UHFFFAOYSA-N4,6-dichloropyrimidin-5-amine

Weitere Namen anzeigen

5-AMino-4AKOS 91433TIMTEC-BB SBB0039205-Amino-4,6-dichloro4,6-dichloro-5-pyrimidinamin5-AMINO-4,6-DICHLOROPYFIMIDINE

4,6-Dichloro-5-aminopyrimidine4,6-Dichloropyrimidin-5-ylamineMFCD000061084,6-dichloro-pyrimidin-5-ylaminePyrimidine, 5-amino-4,6-dichloro-4,6-dichloropyrimidine-5-ylamineNSC7851Tenofovir Impurity 292

Datenbank-Bezeichner

CAS: 5413-85-4
PubChem CID: 79434
DTXSID: DTXSID6063850
ChEMBL: CHEMBL2151974
EC Number: 226-503-7
Nikkaji: J150.039B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 51,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 9
Formalladung: 0
Komplexität: 89,8

Physikochemische Eigenschaften

Schmelzpunkt: 145 · 145-148 °C (lit.)
Siedepunkt: 270.44 °C · 270.44°C (rough estimate)
Dichte: 1.6662 · 1.6662 (rough estimate)
Brechungsindex: 1.63 · 1.6300 (estimate)
storage temp.: 2 · 2-8°C
Löslichkeit: slightly soluble
pka: -3.01 · -3.01±0.26(Predicted)
Aggregatzustand: Crystals or Powder
Farbe: Yellow-brown
Wasserlöslichkeit: slightly soluble
BRN: 126885 · 126885
InChI: 1S/C4H3Cl2N3/c5-3-2(7)4(6)9-1-8-3/h1H,7H2
InChIKey: NIGDWBHWHVHOAD-UHFFFAOYSA-N
SMILES: Nc1c(Cl)ncnc1Cl
CAS Datenbank: 5413 · 5413-85-4(CAS DataBase Reference)
NIST chemische Informationen: 5 · 5-Amino-4,6-dichloropyrimidine(5413-85-4)
EPA chemische Informationen: 5 · 5-Pyrimidinamine, 4,6-dichloro- (5413-85-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 49 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

F: 10-21
wgk: 3
tsca: TSCA listed
hs_code: 29335995
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-24/25
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information5-Pyrimidinamine, 4,6-dichloro-: INACTIVE

Anwendungen · 1 Eintrag

Verwenden5-Amino-4,6-dichloropyrimidine was used in the synthesis of:oxepane ring containing monocyclic, conformationally restricted bicyclic and spirocyclic nucleosidesconformationally locked bicyclo[2.2.1]heptane/oxa-bicyclo[3.2.1]octane nucleosidesN(7)-substituted purineschiral derivatives of (+)-erythro-9-(2-hydroxy-3-nonyl)adenine9-alkyl-6-substituted-purine analogs, potent anticonvulsant agentspyrimido-oxazepines in a three-step process with microwave heating at 150°C