Hydrocarbostyril (HCID 64796)

名称と識別子

優先名称: Hydrocarbostyril
IUPAC: 3,4-dihydro-1H-quinolin-2-one
現地名: 3,4-ジヒドロキノリン-2(1H)-オン
英語名: 3,4-DIHYDROQUINOLIN-2(1H)-ONE
分子式: C9H9NO
分子量: 147.17

名称と別名

553-03-73,4-Dihydro-2(1H)-quinolinone3,4-Dihydroquinolin-2(1H)-oneHydrocarbostyril3,4-Dihydrocarbostyril3,4-Dihydro-2-quinolinolo-Aminohydrocinnamic acid lactam2-Oxo-1,2,3,4-tetrahydroquinoline2CKG6TX32FNSC-49170DTXSID40203816RefChem:788994

名称をさらに表示

1,2,3,4-テトラヒドロキノリン-2-オンヒドロカルボスチリル3,4-ジヒドロ-2(1H)-キノリノン3,4-ジヒドロキノリン-2(1H)-オン3,4-ジヒドロ-2(1H)-キノロン3,4-ジヒドロ-2-キノロン3,4-Dihydro-2-quinolinoneinoneDIHYDROCARBOSTYRILdihydro-α-quinolone

DTXCID70126307621-863-5942-197-41,2,3,4-tetrahydroquinolin-2-one3,4-dihydro-1H-quinolin-2-one2(1H)-Quinolinone, 3,4-dihydro-Dihydro-quinolinoneMFCD00016722

データベース識別子

CAS: 553-03-7
PubChem CID: 64796
DTXSID: DTXSID40203816
ChEMBL: CHEMBL388582
ChEBI: CHEBI:194726
UNII: 2CKG6TX32F
EC Number: 621-863-5、942-197-4
Nikkaji: J6.725C

物性

構造計算による物性

XLogP: 1.1
極性表面積: 29.1 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 0
重原子数: 11
形式電荷: 0
複雑度: 167

実験および物理化学的性質

Solubility15.9 [ug/mL] (The mean of the results at pH 7.4)

物理化学的性質

融点: 165 · 165-167 °C (lit.)
沸点: 267.28 °C · 267.28°C (rough estimate)
比重(密度): 1.1135 · 1.1135 (rough estimate)
屈折率: 1.52 · 1.5200 (estimate)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: 30 mg/ml,DMSO: · DMF: 30 mg/ml,DMSO: 30 mg/ml,DMSO:PBS (pH 7.2) (1:6): 0.14 mg/ml
外見: 結晶性粉末
酸解離定数(Pka): 14.76 · 14.76±0.20(Predicted)
色: オフホワイト
水溶解度: 水にわずかに溶ける。
Merck: 13 · 13,4800
InChI: InChI=1S/C9H9NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-4H,5-6H2,(H,10,11)
InChIKey: TZOYXRMEFDYWDQ-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC=C2)CCC1=O
CAS データベース: 553 · 553-03-7(CAS DataBase Reference)

化学的性質

化学的特性Off-white crystalline powder

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H302 (98.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (97.2%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 71 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.

Not Classified；Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and Categories · 2 件

Acute Tox. 4 (98.6%)；Skin Irrit. 2 (100%)；Skin Sens. 1 (97.2%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Not Classified

安全データ

wgk: 2
ridadr: 2811
hs_code: 29337900
risk_code: 22-36/37/38-43
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-36/37
hazard_class: 6.1(b)
packing_group: III
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 3 件

用途有機合成原料。

使用3,4-Dihydro-2-(1H)-quinolinone may be employed as medium supplement in the culture medium of Pseudomonas ayucida during enrichment culture experiments. It is used to prepare potent bicyclic peptide deformylase inhibitors with antibacterial effects. It is also used to synthesize substituted iminopiperidines as inhibitors of human nitric oxide synthase isoforms.

一般的な説明Series of 3,4-dihydro-2(1H)-quinolinone derivatives having sigma-1 receptor (σ1R) antagonist activity have been synthesized. 3,4-dihydro-2((1)H)-quinolinones have been synthesized using N-(1′-alkoxy)cyclopropyl-2-haloanilines as starting reagent. Cyclopropane ring expansion in the presence of palladium catalyst is the major step involved in the synthesis. Library of 3,4-dihydro-2(1H)-quinolinones have been synthesized through the rearrangement of β-lactam intermediates on the solid-phase