2-メチル-3-オキソ-3,4-ジヒドロ-2H-1,4-ベンゾキサジン-7-カルボン酸メチル

methyl 2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate

HCID 10798997

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 179950-69-7
標準SMILES: COC(=O)c1ccc2c(c1)OC(C)C(=O)N2
InChIKey: OLLPWCOGKLTZEW-UHFFFAOYSA-N
分子式: C11H11NO4
平均分子量: 221.21 g/mol
単同位体質量: 221.06880783

名称と識別子

優先名称: methyl 2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate
IUPAC: methyl 2-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxylate
現地名: 2-メチル-3-オキソ-3,4-ジヒドロ-2H-1,4-ベンゾキサジン-7-カルボン酸メチル
英語名: methyl 2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate
分子式: C11H11NO4
分子量: 221.21

名称と別名

179950-69-7methyl 2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylateDTXSID50445063RefChem:354387DTXCID20395884869-932-0Methyl 2-methyl-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine-7-carboxylateMFCD11100233methyl 2-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxylate2H-1,4-Benzoxazine-7-carboxylic acid, 3,4-dihydro-2-methyl-3-oxo-, methyl esterorb3169882SCHEMBL8029156

名称をさらに表示

2-メチル-3-オキソ-3,4-ジヒドロ-2H-1,4-ベンゾキサジン-7-カルボン酸メチルCompound FL01252-Methyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazine-7-carboxylic acid methyl ester2H-1,4-Benzoxazine-7-carboxylic acid, 3,4-dihydro-2-methyl-3-oxo-,methyl ester

OLLPWCOGKLTZEW-UHFFFAOYSA-NFL0125SBB096117AKOS005072614GC-07243,4-Dihydro-2-methyl-3-oxo-2H-1,4-benzoxazine-7-carboxylic acid, methyl esterSY100470CS-0049159

データベース識別子

CAS: 179950-69-7
PubChem CID: 10798997
DTXSID: DTXSID50445063
EC Number: 869-932-0

物性

構造計算による物性

XLogP: 1.1
極性表面積: 64.6 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 16
形式電荷: 0
複雑度: 304

物理化学的性質

融点: 169 · 169-171°
沸点: 406.6 · 406.6±45.0 °C(Predicted)
比重(密度): 1.244 · 1.244±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 12.05 · 12.05±0.40(Predicted)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): 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 (100%): 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)

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