CAS 29681-42-3 Methyl 4-bromopicolinate (HCID 12828947)

基本情報

CAS: 29681-42-3
標準SMILES: COC(=O)c1cc(Br)ccn1
InChIKey: JZFLATQBIPILFS-UHFFFAOYSA-N
分子式: C7H6BrNO2
平均分子量: 216.03 g/mol
単同位体質量: 214.95819

名称と識別子

優先名称: Methyl 4-bromopicolinate
IUPAC: methyl 4-bromopyridine-2-carboxylate
現地名: 4-ブロモ-2-ピリジンカルボン酸メチル
英語名: 4-Bromo-pyridine-2-carboxylic acid methyl ester
分子式: C7H6BrNO2
分子量: 216.03

名称と別名

Methyl 4-BromopicolinateRefChem:816300803-526-629681-42-3Methyl 4-bromopyridine-2-carboxylate4-Bromo-pyridine-2-carboxylic acid methyl esterMFCD073748974-Bromopyridine-2-carboxylic acid methyl ester2-PYRIDINECARBOXYLIC ACID, 4-BROMO-, METHYL ESTERmethyl4-bromopicolinateDTXSID10510923methyl 4-bromopicolinate, AldrichCPR

名称をさらに表示

4-ブロモ-2-ピリジンカルボン酸メチルメチル4-ブロモ-2-ピリジンカルボキシラート4-ブロモピコリン酸メチルメチル 4-ブロモピリジン-2-カルボキシラートPicolinic acid, 4-broMethyl 4-broMopyridine-2-...METHYL 4-BROMO-2-PYRIDINECARBOXYLATE4-BROMO-PYRIDINE-2-CARBOXYLIC ACID METPicolinic acid, 4-bromo-, methyl esterMethyl 4-bromopyridine-2-carboxylate 97%Methyl 4-broMopyridine-2-carboxylate, 97+%4-Bromo-2-pyridinecarboxylic acid methyl ester

AKOS005258931CS-W009166PB309174-Bromo-2-(methoxycarbonyl)pyridine4-Bromopyridine-2-carboxylic acid methylesterSCHEMBL106793SCHEMBL29735357JZFLATQBIPILFS-UHFFFAOYSA-N

データベース識別子

CAS: 29681-42-3
PubChem CID: 12828947
DTXSID: DTXSID10510923
EC Number: 803-526-6
Nikkaji: J149.524K

物性

構造計算による物性

XLogP: 1.7
極性表面積: 39.2 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 11
形式電荷: 0
複雑度: 151

物理化学的性質

融点: 54 · 54-56
沸点: 286 · 286.0±20.0 °C(Predicted)
比重(密度): 1.579 · 1.579±0.06 g/cm3(Predicted)
貯蔵温度: 2 · Inert atmosphere,2-8°C
酸解離定数(Pka): -0.25 · -0.25±0.10(Predicted)
外見: 個体
水溶解度: 水にわずかに溶ける。
InChI: InChI=1S/C7H6BrNO2/c1-11-7(10)6-4-5(8)2-3-9-6/h2-4H,1H3
InChIKey: JZFLATQBIPILFS-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)=NC=CC(Br)=C1

化学的性質

化学的特性yellow solid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 68 reports by companies from 2 notifications to the ECHA C&L Inventory.；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.

危険有害性情報

Hazard Classes and CategoriesEye Irrit. 2A (100%)

安全データ

hs_code: 2933399990
risk_code: 36
hazard_code: Xi
hazard_note: Irritant/Keep Cold
safety_code: 26
hazard_class: IRRITANT

化学と産業

応用分野 · 1 件

使用It finds its application as a useful synthetic intermediate and in the straightforward and efficient synthesis of 3-benzyloxy-4-bromopicolinate ester and 3-benzyloxy-5-bromopicolinate ester, common building blocks for pharmaceuticals and agrochemicals. It is used in the synthesis of biaryl mannoside FimH inhibitors for use in urinary infection treatment.