1,3-ベンゾチアゾール-5-アミン

1,3-ベンゾチアゾール-5-アミン · 1,3‐ベンゾチアゾール‐5‐アミン · ベンゾチアゾール-5-イルアミン · 5-ベンゾチアゾールアミン · 5-アミノベンゾチアゾール · benzo[d]thiazol-5-aMine · 5-AMinobenzothiazole · BENZOTHIAZOL-5-YLAMINE

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

識別子と物理属性

CAS No.	1123-93-9
分子式	C7H6N2S
平均分子量	150.2 g/mol
単同位体質量	150.02516937 g/mol
SMILES	Nc1ccc2scnc2c1
InChIKey	UJZYHMZRXGNDFB-UHFFFAOYSA-N
PubChem CID	70749
EC No.	214-381-8
DTXSID	DTXSID00149988
現地名	1,3-ベンゾチアゾール-5-アミン

化学・物理的性質

XLogP	1.3
極性表面積	67.2
水素結合供与体数	1
水素結合受容体数	3
回転可能結合数	0
重原子数	10
形式電荷	0
複雑度	129
融点	55 °C
沸点	323.1±15.0 °C(Predicted)
密度	1.383
貯蔵条件	2-8°C(protect from light)
外観・状態	powder
pKa（酸解離定数）	2.44±0.10(Predicted)
色	Yellow
溶解度	水に難溶（0.26g/L）（25℃）、
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

安全性と法規制

GHS 分類	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 収載状態	Yes
輸送番号（UN）	2811
税関コード	2934208090
危険文句（R）	20/21/22-36/37/38-36-22
危険表示	Xn
hazard_note	Harmful
安全措置（S）	22-26-36/37/39

用途

使用

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