3,4-ジヒドロ-2H-1,4-ベンゾキサジン-2-カルボン酸エチル

Ethyl 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate

HCID 31090CAS 22244-22-0

部分構造検索類似構造を探す

基本情報

標準SMILES: CCOC(=O)C1CNc2ccccc2O1
InChIKey: FGYXHLIMQKWPIL-UHFFFAOYSA-N
分子式: C11H13NO3
平均分子量: 207.23 g/mol
単同位体質量: 207.08954328

名称と識別子

優先名称: Ethyl 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
IUPAC: ethyl 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
現地名: 3,4-ジヒドロ-2H-1,4-ベンゾキサジン-2-カルボン酸エチル
英語名: 3,4-Dihydro-2H-benzo[1,4]oxazine-2-carboxylic acid ethyl ester
分子式: C11H13NO3
分子量: 207.23

名称と別名

22244-22-0ethyl 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylateDTXSID40944898RefChem:1084829DTXCID801373228ETHYL 3,4-DIHYDRO-2H-BENZO[B][1,4]OXAZINE-2-CARBOXYLATEMFCD01663859ethyl benzomorpholine-2-carboxylateCHEMBL4868317BRN 09908553,4-Dihydro-2H-1,4-benzoxazine-2-carboxylic acid ethyl ester2H-1,4-BENZOXAZINE-2-CARBOXYLIC ACID, 3,4-DIHYDRO-, ETHYL ESTER

名称をさらに表示

3,4-ジヒドロ-2H-1,4-ベンゾキサジン-2-カルボン酸エチルEthyl 3,4-dihydro-2H-benzo-1,4-oxazine-2-carboxylate4-benzoxazine-2-carboxylicacid,3,4-dihydro-2h-ethylester3,4-dihydro-2h-1,4-benzoxazine-2-carboxylicacidethylester3,4-Dihydro-2H-benzo[1,4]oxazine-2-carboxylic acid ethyl ester

SCHEMBL924887FGYXHLIMQKWPIL-UHFFFAOYSA-NAR3125BDBM50576034SBB093861STK909181AKOS002199221AKOS016305636

データベース識別子

CAS: 22244-22-0
PubChem CID: 31090
DTXSID: DTXSID40944898
ChEMBL: CHEMBL4868317
EC Number: 187-360-3
Nikkaji: J1.650.880B

物性

構造計算による物性

XLogP: 2
極性表面積: 47.6 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: 3
重原子数: 15
形式電荷: 0
複雑度: 232

物理化学的性質

沸点: 131 · 131-133 °C
比重(密度): 1.167 · 1.167±0.06 g/cm3(Predicted)
貯蔵温度: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
酸解離定数(Pka): 3.22 · 3.22±0.40(Predicted)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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.