CAS 33331-57-6 Ethyl 4-chloro-7-methyl-1,8-naphthyridine-3-carboxylate (HCID 10562672)

基本情報

CAS: 33331-57-6
標準SMILES: CCOC(=O)c1cnc2nc(C)ccc2c1Cl
InChIKey: HKTABMXYYNWMQH-UHFFFAOYSA-N
分子式: C12H11ClN2O2
平均分子量: 250.68 g/mol
単同位体質量: 250.0509053

名称と識別子

優先名称: Ethyl 4-chloro-7-methyl-1,8-naphthyridine-3-carboxylate
IUPAC: ethyl 4-chloro-7-methyl-1,8-naphthyridine-3-carboxylate
英語名: 4-Chloro-7-methyl-[1,8]naphthyridine-3-carboxylic acid ethyl ester
分子式: C12H11ClN2O2
分子量: 250.68

名称と別名

Ethyl 4-chloro-7-methyl-1,8-naphthyridine-3-carboxylate33331-57-6DTXSID10441809RefChem:343913DTXCID60392630887-027-94-Chloro-7-methyl-[1,8]naphthyridine-3-carboxylic acid ethyl ester3-Carbethoxy-4-chloro-7-methyl-1,8-naphthyridineSCHEMBL2022576HKTABMXYYNWMQH-UHFFFAOYSA-NIBA33157MFCD09837246

名称をさらに表示

1,8-Naphthyridine-3-carboxylic acid, 4-chloro-7-methyl-, ethyl ester

AKOS000320279DB-128906EN300-77527G44795Ethyl4-chloro-7-methyl-1,8-naphthyridine-3-carboxylateEthyl 4-Chloro-7-methyl-[1,8]naphthyridine-3-carboxylate4-chloro-7-methyl-1,8-Naphthyridine-3-carboxylic acid ethyl ester

データベース識別子

CAS: 33331-57-6
PubChem CID: 10562672
DTXSID: DTXSID10441809
EC Number: 887-027-9

物性

構造計算による物性

XLogP: 2.7
極性表面積: 52.1 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 17
形式電荷: 0
複雑度: 288

物理化学的性質

沸点: 344.4 · 344.4±37.0 °C(Predicted)
比重(密度): 1.301 · 1.301±0.06 g/cm3(Predicted)
酸解離定数(Pka): 1.58 · 1.58±0.30(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.