CAS 26759-46-6 Methyl 4,5-dimethoxyanthranilate (HCID 611144)

基本情報

CAS: 26759-46-6
標準SMILES: COC(=O)c1cc(OC)c(OC)cc1N
InChIKey: QQFHCCQSCQBKBG-UHFFFAOYSA-N
分子式: C10H13NO4
平均分子量: 211.21 g/mol
単同位体質量: 211.0844579

名称と識別子

優先名称: Methyl 4,5-dimethoxyanthranilate
IUPAC: methyl 2-amino-4,5-dimethoxybenzoate
現地名: 4,5-ジメトキシアントラニル酸メチル
英語名: Methyl 2-amino-4,5-dimethoxybenzoate
分子式: C10H13NO4
分子量: 211.21

名称と別名

26759-46-6Methyl 4,5-dimethoxyanthranilateBenzoic acid, 2-amino-4,5-dimethoxy-, methyl esterEINECS 247-967-7DTXSID60181268RefChem:815694DTXCID70103759247-967-7Methyl 2-amino-4,5-dimethoxybenzoateMethyl 6-aminoveratrate2-Amino-4,5-dimethoxybenzoic Acid Methyl EsterMFCD00014904

名称をさらに表示

4,5-ジメトキシアントラニル酸メチル2-アミノ-4,5-ジメトキシ安息香酸メチル6-アミノベラトルム酸メチル2-アミノ-4,5-ジメトキシ安息香酸メチルエステルメチル 2-アミノ-4,5-ジメトキシベンゾアートMethyl 2-aMino-4TIMTEC-BB SBB0085545-diMethoxy benzoateLABOTEST-BB LT00454153Gefitinib interMediate IMethyl4,5-Dimethoxyanthranilate>2-amino-4,5-dimethoxy-benzate ester

6-Aminoveratric acid methyl ester4,5-dimethoxyanthranilic acid methylOprea1_336521SCHEMBL372600NCGC00020523-022-amino-4,5-dimethoxy-benzoic acid methyl estermethyl 2-amino-4,5-dimethoxy benzoatemethyl 2-amino-4,5-dimethoxy-benzoate

データベース識別子

CAS: 26759-46-6
PubChem CID: 611144
DTXSID: DTXSID60181268
ChEMBL: CHEMBL1506549
EC Number: 247-967-7
Nikkaji: J195.863A

物性

構造計算による物性

XLogP: 1.6
極性表面積: 70.8 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 4
重原子数: 15
形式電荷: 0
複雑度: 221

物理化学的性質

融点: 128 · 128-133 °C
沸点: 343.1 · 343.1±37.0 °C(Predicted)
比重(密度): 1.189 · 1.189±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
外見: powder to crystal
酸解離定数(Pka): 2.68 · 2.68±0.10(Predicted)
色: White to Light yellow to Light orange
BRN: 2724754 · 2724754
主な用途: ペプチド合成
InChI: InChI=1S/C10H13NO4/c1-13-8-4-6(10(12)15-3)7(11)5-9(8)14-2/h4-5H,11H2,1-3H3
InChIKey: QQFHCCQSCQBKBG-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC(OC)=C(OC)C=C1N
CAS データベース: 26759 · 26759-46-6(CAS DataBase Reference)

化学的性質

化学的特性Brown crystalline powder

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 (97.9%): 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)

Aggregated GHS information provided per 47 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.