1-(3-Phenyl-(1,2,4)thiadiazol-5-yl)-piperazine

HCID 2777760

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Grundinformationen

CAS: 306935-14-8
Standard-SMILES: c1ccc(-c2nsc(N3CCNCC3)n2)cc1
InChIKey: UMFMHSLRNJBGKO-UHFFFAOYSA-N
Summenformel: C12H14N4S
Durchschnittliche Molmasse: 246,33 g/mol
Monoisotopische Masse: 246,09391745

Namen und Bezeichner

Bevorzugter Name: 1-(3-Phenyl-(1,2,4)thiadiazol-5-yl)-piperazine
IUPAC: 3-phenyl-5-piperazin-1-yl-1,2,4-thiadiazole
Englischer Name: 3-PHENYL-5-PIPERAZINO-1,2,4-THIADIAZOLE
Summenformel: C12H14N4S
Molmasse: 246.33

Namen und Synonyme

1-(3-Phenyl-[1,2,4]thiadiazol-5-yl)-piperazine1-(3-Phenyl-(1,2,4)thiadiazol-5-yl)-piperazineRefChem:424102640-795-7306935-14-83-Phenyl-5-piperazino-1,2,4-thiadiazole1-(3-Phenyl-1,2,4-thiadiazol-5-yl)piperazine3-phenyl-5-(piperazin-1-yl)-1,2,4-thiadiazoleMFCD001151153-phenyl-5-piperazin-1-yl-1,2,4-thiadiazolePiperazine, 1-(3-phenyl-1,2,4-thiadiazol-5-yl)-Maybridge1_003948

Weitere Namen anzeigen

3-Phenyl-5-piperazino-1,2,4-thiadiazole 97%3-Phenyl-5-piperazin-1-yl-1,2,4-thiadiazole 97%1-(3-Phenyl-1,2,4-thiadiazol-5-yl)piperazine97%1-(3-Phenyl-1,2,4-thiadiazol-5-yl)piperazine 97%

Oprea1_473237SCHEMBL532234SCHEMBL3561081CHEMBL3596389HMS552L10DTXSID30380640UMFMHSLRNJBGKO-UHFFFAOYSA-NCCG-51935

Datenbank-Bezeichner

CAS: 306935-14-8
PubChem CID: 2777760
DTXSID: DTXSID30380640
ChEMBL: CHEMBL3596389
EC Number: 640-795-7
Nikkaji: J3.072.449F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 69,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 2
Schwere Atome: 17
Formalladung: 0
Komplexität: 239

Physikochemische Eigenschaften

Schmelzpunkt: 91 · 91-93
Siedepunkt: 415.9 · 415.9±55.0 °C(Predicted)
Dichte: 1.238 · 1.238±0.06 g/cm3(Predicted)
pka: 8.27 · 8.27±0.10(Predicted)
Aggregatzustand: solid
InChI: 1S/C12H14N4S/c1-2-4-10(5-3-1)11-14-12(17-15-11)16-8-6-13-7-9-16/h1-5,13H,6-9H2
InChIKey: UMFMHSLRNJBGKO-UHFFFAOYSA-N
SMILES: C1CN(CCN1)c2nc(ns2)-c3ccccc3

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, 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.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Sicherheitsdaten

wgk: WGK 3
hs_code: 2933599590
risk_code: 36/37/38-25
hazard_code: C,T
hazard_note: Corrosive
safety_code: 26-36/37/39-45
hazard_class: IRRITANT
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 Oral