5-Methyl-1,3,4-thiadiazol-2-ylamin

1,3,4-Thiadiazole, 2-amino-5-methyl-

HCID 66949CAS 108-33-8

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Grundinformationen

Standard-SMILES: Cc1nnc(N)s1
InChIKey: HMPUHXCGUHDVBI-UHFFFAOYSA-N
Summenformel: C3H5N3S
Durchschnittliche Molmasse: 115,16 g/mol
Monoisotopische Masse: 115,02041835

Namen und Bezeichner

Bevorzugter Name: 1,3,4-Thiadiazole, 2-amino-5-methyl-
IUPAC: 5-methyl-1,3,4-thiadiazol-2-amine
Lokaler Name: 5-Methyl-1,3,4-thiadiazol-2-ylamin
Englischer Name: 2-Amino-5-methyl-1,3,4-thiadiazole
Summenformel: C3H5N3S
Molmasse: 115.16

Namen und Synonyme

2-Amino-5-methyl-1,3,4-thiadiazole5-Methyl-1,3,4-thiadiazol-2-amine1,3,4-Thiadiazol-2-amine, 5-methyl-2-Amino-5-methylthiadiazoleUSAF CY-31,3,4-Thiadiazole, 2-amino-5-methyl-5-Methyl-1,3,4-thiadiazole-2-amine5-Methyl-1,3,4-thiadiazol-2-ylamineEINECS 203-573-71,4-Thiadiazol-2-amine, 5-methyl-AI3-611632-Methyl-5-amino-1,3,4-thiadiazole

Weitere Namen anzeigen

usafcy-3TOSLAB 27625AKOS BBS-00007966VITAS-BB TBB000116TIMTEC-BB SBB0000454-thiadiazol-2-amine,5-methyl-34-thiadiazole,2-amino-5-methyl-3

NSC 137228DTXSID70148347RefChem:412399DTXCID30708381,3,4-Thiadiazol-2-amine, 5-methyl-(9CI)203-573-7108-33-8MATD

Datenbank-Bezeichner

CAS: 108-33-8
PubChem CID: 66949
DTXSID: DTXSID70148347
ChEMBL: CHEMBL1288960
ChEBI: CHEBI:194873
UNII: NC799929EM
EC Number: 203-573-7
Nikkaji: J38.372D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,4
Polarare Oberfläche (TPSA): 80 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 0
Schwere Atome: 7
Formalladung: 0
Komplexität: 67

Experimentelle und physikochemische Eigenschaften

Solubility>17.3 [ug/mL] (The mean of the results at pH 7.4)

Physikochemische Eigenschaften

Schmelzpunkt: 223 · 223-228 °C
Siedepunkt: 261.2 · 261.2±23.0 °C(Predicted)
Dichte: 1.287 · 1.287 (estimate)
Brechungsindex: 1.58 · 1.5800 (estimate)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: DMSO (Sparingly), Methanol (Slightly)
Aggregatzustand: solid
pka: 3.84 · 3.84±0.10(Predicted)
Farbe: Off-White
InChI: InChI=1S/C3H5N3S/c1-2-5-6-3(4)7-2/h1H3,(H2,4,6)
InChIKey: HMPUHXCGUHDVBI-UHFFFAOYSA-N
SMILES: S1C(C)=NN=C1N
CAS Datenbank: 108 · 108-33-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.7%): 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, 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 44 reports by companies from 7 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.