2,4-ジメトキシフェニル-5-ボロン酸

(2,4-Dimethoxypyrimidin-5-yl)boronic acid

HCID 2736209CAS 89641-18-9

部分構造検索類似構造を探す

基本情報

標準SMILES: COc1ncc(B(O)O)c(OC)n1
InChIKey: LKGKUACPLXCVOF-UHFFFAOYSA-N
分子式: C6H9BN2O4
平均分子量: 183.96 g/mol
単同位体質量: 184.06553717

名称と識別子

優先名称: (2,4-Dimethoxypyrimidin-5-yl)boronic acid
IUPAC: (2,4-dimethoxypyrimidin-5-yl)boronic acid
現地名: 2,4-ジメトキシフェニル-5-ボロン酸
英語名: 2,4-Dimethoxyprimidine-5-boronic acid
分子式: C6H9BN2O4
分子量: 183.96

名称と別名

89641-18-9(2,4-dimethoxypyrimidin-5-yl)boronic acidDTXSID301008905RefChem:394602DTXCID601435735672-292-32,4-Dimethoxypyrimidine-5-boronic acid2,4-Dimethoxyprimidine-5-boronic acid89641-68-9MFCD013189852,4-dimethoxypyrimidin-5-ylboronic acid2,4-dimethoxy-5-pyrimidineboronic acid

名称をさらに表示

2,4-ジメトキシフェニル-5-ボロン酸2,4-ジメトキシ-5-ピリミジルボロン酸2,4-ジメトキシピリミジン-5-ボロン酸AKOS BRN-0112RARECHEM AH PB 01012,4-Dimethoxypyrimidine-5-Boro5-Borono-2,3-dimethoxypyrimidine2,4-Dimethoxy-pyrimidine-5-boric acid2,4-DIMETHOXYPRYIMIDINE-5-BORONIC ACID2,4-Dimethoxy-5-Pyrimidine boronic acid(2,6-Dimethoxypyrimidin-5-yl)boronic acid

C6H9BN2O42,4-dimethoxy-5-pyrimidylboronic acid2,4-dimethoxypyrimidine 5-boronic acidAC-26739AS-14904SY0223052,4-dimethoxypyrimidin-5-yl-boronic acid2,4-Dimethoxypyrimidine-5-boronic acid

データベース識別子

CAS: 89641-18-9
PubChem CID: 2736209
DTXSID: DTXSID301008905
EC Number: 672-292-3
Nikkaji: J3.010.393I

物性

構造計算による物性

極性表面積: 84.7 Å²
水素結合供与体数: 2
水素結合受容体数: 6
回転可能結合数: 3
重原子数: 13
形式電荷: 0
複雑度: 160

物理化学的性質

融点: 113 · 113-117 °C
沸点: 420.6 · 420.6±55.0 °C(Predicted)
比重(密度): 1.33 · 1.33±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 5.62 · 5.62±0.58(Predicted)
外見: powder to crystal
色: White to Almost white
InChI: InChI=1S/C6H9BN2O4/c1-12-5-4(7(10)11)3-8-6(9-5)13-2/h3,10-11H,1-2H3
InChIKey: LKGKUACPLXCVOF-UHFFFAOYSA-N
SMILES: B(C1=CN=C(OC)N=C1OC)(O)O
CAS データベース: 89641 · 89641-18-9(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.