Benzothiazol-5-amin

benzo[d]thiazol-5-aMine · 5-AMinobenzothiazole · BENZOTHIAZOL-5-YLAMINE · 5-Amino-1,3-benzothiazole · NSC 170655 · 5-BENZOTHIAZOLAMINE · CHEMBRDG-BB 4003348 · benzothiazol-5-amine

https://huagongshe.com/de/chemical/70749

Identifikatoren & physikalische Daten

CAS No.	1123-93-9
Summenformel	C7H6N2S
Durchschnittliche Molmasse	150,2 g/mol
Monoisotopische Masse	150,02516937 g/mol
SMILES	Nc1ccc2scnc2c1
InChIKey	UJZYHMZRXGNDFB-UHFFFAOYSA-N
PubChem CID	70749
EC No.	214-381-8
DTXSID	DTXSID00149988
Lokaler Name	Benzothiazol-5-amin

Chemische & physikalische Eigenschaften

XLogP	1,3
Polarare Oberfläche (TPSA)	67,2
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	3
Frei drehbare Bindungen	0
Schwere Atome	10
Formalladung	0
Komplexität	129
Schmelzpunkt	55 °C
Siedepunkt	323.1±15.0 °C(Predicted)
Dichte	1.383
Lagerbedingungen	2-8°C(protect from light)
Aggregatzustand	powder
pKa (Säurekonstante)	2.44±0.10(Predicted)
Farbe	Yellow
Löslichkeit	Sparingly soluble in water.(0.26 g/L) (25°C),
InChI	InChI=1S/C7H6N2S/c8-5-1-2-7-6(3-5)9-4-10-7/h1-4H,8H2
InChIKey	UJZYHMZRXGNDFB-UHFFFAOYSA-N
SMILES	S1C2=CC=C(N)C=C2N=C1

Sicherheit & Vorschriften

GHS-Einstufung	WarningH302+H312+H332 (10%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oralacute toxicity, dermalacute toxicity, inhalation]H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (70%): Harmful in contact with skin [Warning Acute toxicity, dermal]H315 (90%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (80%): Harmful if inhaled [Warning Acute toxicity, inhalation]H335 (80%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+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 10 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.
Hazard Classes and Categories	Acute Tox. 4 (100%)Acute Tox. 4 (70%)Skin Irrit. 2 (90%)Eye Irrit. 2 (100%)Acute Tox. 4 (80%)STOT SE 3 (80%)
TSCA-Inventar-Status	Yes
UN-Transportnummer	2811
Zollcode	2934208090
R-Sätze (R)	20/21/22-36/37/38-36-22
Gefahrensymbole	Xn
hazard_note	Harmful

Anwendungen & Verwendung

Verwenden

It is used as pharmaceutical intermediate. Benzoylthiophenes are allosteric enhancers (AE) of agonist activity at the A1 adenosine receptor.