CAS 80636-30-2 3,3-Dimethyl-1,2,3,4-tetrahydroquinoxalin-2-one (HCID 595203)

基本情報

CAS: 80636-30-2
標準SMILES: CC1(C)Nc2ccccc2NC1=O
InChIKey: RDKNTOVJVFYGPA-UHFFFAOYSA-N
分子式: C10H12N2O
平均分子量: 176.21 g/mol
単同位体質量: 176.094963

名称と識別子

優先名称: 3,3-Dimethyl-1,2,3,4-tetrahydroquinoxalin-2-one
IUPAC: 3,3-dimethyl-1,4-dihydroquinoxalin-2-one
現地名: 3,3-ジメチル-3,4-ジヒドロ-1H-キノキサリン-2-オン
英語名: 2(1H)-Quinoxalinone,3,4-dihydro-3,3-dimethyl-(9CI)
分子式: C10H12N2O
分子量: 176.22

名称と別名

3,3-dimethyl-1,2,3,4-tetrahydroquinoxalin-2-oneRefChem:485415819-984-580636-30-23,3-dimethyl-3,4-dihydroquinoxalin-2(1H)-one3,3-dimethyl-1,4-dihydroquinoxalin-2-one3,3-Dimethyl-3,4-dihydro-1H-quinoxalin-2-oneMFCD001869472(1H)-Quinoxalinone, 3,4-dihydro-3,3-dimethyl-3,3-Dimethyl-3,4-dihydro-2(1H)-quinoxalinone33-Dimethyl-34-dihydroquinoxalin-2(1H)-one3,3-dimethyl-1,3,4-trihydroquinoxalin-2-one

名称をさらに表示

3,3-ジメチル-3,4-ジヒドロ-1H-キノキサリン-2-オン3,3-ジメチル-3,4-ジヒドロキノキサリン-2(1H)-オンQuinoxalin-2(1H)-one, 3,4-dihydro-3,3-dimethyl-

2(1H)-Quinoxalinone,3,4-dihydro-3,3-dimethyl-(9CI)Oprea1_274771Oprea1_402834SCHEMBL757520CHEMBL541235F1011-0469SCHEMBL8316306SCHEMBL29789747

データベース識別子

CAS: 80636-30-2
PubChem CID: 595203
DTXSID: DTXSID70344226
ChEMBL: CHEMBL541235
EC Number: 819-984-5
Nikkaji: J1.747.760I

物性

構造計算による物性

XLogP: 1.5
極性表面積: 41.1 Å²
水素結合供与体数: 2
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 13
形式電荷: 0
複雑度: 225

物理化学的性質

融点: 135 · 135-136 °C
沸点: 349 · 349.0±31.0 °C(Predicted)
比重(密度): 1.079 · 1.079±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
酸解離定数(Pka): 13.32 · 13.32±0.40(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.