2-クロロピリミジン-4-カルボン酸

2-Chloropyrimidine-4-carboxylic acid

HCID 22135751

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 149849-92-3
標準SMILES: O=C(O)c1ccnc(Cl)n1
InChIKey: YMDSUQSBJRDYLI-UHFFFAOYSA-N
分子式: C5H3ClN2O2
平均分子量: 158.54 g/mol
単同位体質量: 157.988305

名称と識別子

優先名称: 2-Chloropyrimidine-4-carboxylic acid
IUPAC: 2-chloropyrimidine-4-carboxylic acid
現地名: 2-クロロピリミジン-4-カルボン酸
英語名: 2-Chloropyrimidine-4-carboxylic acid
分子式: C5H3ClN2O2
分子量: 158.54

名称と別名

2-Chloropyrimidine-4-carboxylic acid149849-92-3DTXSID00622741RefChem:259562DTXCID90573495689-824-54-PYRIMIDINECARBOXYLIC ACID, 2-CHLORO-MFCD067390412-Chloro-pyrimidine-4-carboxylic acid4-Carboxy-2-chloropyrimidine2-chloropyrimidine-4-carboxylicacid2-CHLORO-4-PYRIMIDINECARBOXYLIC ACID

名称をさらに表示

2-クロロピリミジン-4-カルボン酸2‐クロロピリミジン‐4‐カルボン酸AKOS BBS-000025072-Chloropyrimidine-4-CarboxylicAci2-Chloro-pyrimidin-4-carboxylic acid4-Carboxy-2-chloropyrimidine, 4-Carboxy-2-chloro-1,3-diazine

SCHEMBL319105YMDSUQSBJRDYLI-UHFFFAOYSA-NCHEMBRDG-BB 40109442-chloropyrimidin-4-carboxylic acidSBB065688AKOS005256988AB28457CS-W008759

データベース識別子

CAS: 149849-92-3
PubChem CID: 22135751
DTXSID: DTXSID00622741
EC Number: 689-824-5

物性

構造計算による物性

XLogP: 1
極性表面積: 63.1 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: 1
重原子数: 10
形式電荷: 0
複雑度: 142

物理化学的性質

沸点: 411.4 · 411.4±18.0 °C(Predicted)
比重(密度): 1.579 · 1.579
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: solid
酸解離定数(Pka): 2.44 · 2.44±0.10(Predicted)
色: Yellow
InChI: InChI=1S/C5H3ClN2O2/c6-5-7-2-1-3(8-5)4(9)10/h1-2H,(H,9,10)
InChIKey: YMDSUQSBJRDYLI-UHFFFAOYSA-N
SMILES: C1(Cl)=NC=CC(C(O)=O)=N1
CAS データベース: 149849 · 149849-92-3(CAS DataBase Reference)

化学的性質

化学的特性Yellow to light brown or brown solid

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

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)

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

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (50%)

安全データ

hs_code: 29335990
risk_code: 36/37/38
safety_code: 22-26-36/37/39
hazard_class: IRRITANT

化学と産業

応用分野 · 1 件

使用2-Chloropyrimidine-4-carboxylic acid is a pharmaceutical intermediate compound used in the preparation of oxazolopyrimidine ketoamides with high active antagonism against TRPA1. This class of drugs can be used in the treatment of pain, itching, inflammation, asthma, cough and other related conditions.