4-メチルオキサゾール-5-カルボン酸

4-Methyl-1,3-oxazole-5-carboxylic acid

HCID 292311

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 2510-32-9
標準SMILES: Cc1ncoc1C(=O)O
InChIKey: ZIXUNDOOBLSXPE-UHFFFAOYSA-N
分子式: C5H5NO3
平均分子量: 127.1 g/mol
単同位体質量: 127.02694302

名称と識別子

優先名称: 4-Methyl-1,3-oxazole-5-carboxylic acid
IUPAC: 4-methyl-1,3-oxazole-5-carboxylic acid
現地名: 4-メチルオキサゾール-5-カルボン酸
英語名: 4-METHYL-1,3-OXAZOLE-5-CARBOXYLIC ACID
分子式: C5H5NO3
分子量: 127.1

名称と別名

4-methyl-1,3-oxazole-5-carboxylic acidDTXSID00303366RefChem:524889DTXCID30254498800-361-12510-32-94-Methyloxazole-5-carboxylic acid5-oxazolecarboxylic acid, 4-methyl-4-methyl-5-oxazolecarboxylic acidMFCD015710704-methyl-oxazole-5-carboxylic acid4-Methoxyoxazole-5-carboxylicAcid

名称をさらに表示

4-メチルオキサゾール-5-カルボン酸4‐メチル‐1,3‐オキサゾール‐5‐カルボン酸4-メチル-1,3-オキサゾール-5-カルボン酸4-Methyl-oxazol-5-carboxylic acid4-Methyloxazole-5-carboxylicAcid>4-Methyloxazole-5-carboxylic acid 97%4-Methyl-1,3-oxazole-5-carboxylic acid 95%4-Methyl-1,3-oxazole-5-carboxylic acid ,97%

4-Methoxyoxazole-5-carboxylic AcidNSC158017SCHEMBL354015oxazole, 5-carboxy-4-methyl-SCHEMBL2440211CHEMBL4447127SCHEMBL122309494-methyloxazole-5-carboxylicacid

データベース識別子

CAS: 2510-32-9
PubChem CID: 292311
DTXSID: DTXSID00303366
ChEMBL: CHEMBL4447127
EC Number: 800-361-1
Nikkaji: J2.366.874B

物性

構造計算による物性

XLogP: 0.6
極性表面積: 63.3 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: 9
形式電荷: 0
複雑度: 125

物理化学的性質

融点: 239 °C · 239 °C
沸点: 267.3 · 267.3±20.0 °C(Predicted)
比重(密度): 1.348 · 1.348±0.06 g/cm3(Predicted)
貯蔵温度: -20 °C · Sealed in dry,Store in freezer, under -20°C
外見: powder to crystal
酸解離定数(Pka): 2.09 · 2.09±0.31(Predicted)
色: White to Gray to Brown
InChI: 1S/C5H5NO3/c1-3-4(5(7)8)9-2-6-3/h2H,1H3,(H,7,8)
InChIKey: ZIXUNDOOBLSXPE-UHFFFAOYSA-N
SMILES: Cc1ncoc1C(O)=O
CAS データベース: 2510 · 2510-32-9

化学的性質

化学的特性White to tan solid

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 20% (1 of 5) of reports.

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, 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 5 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 (20%)

安全データ

wgk: 3
hs_code: 29349990
risk_code: 22-36/37/38
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 22-26-36/37/39
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用4-Methoxyoxazole-5-carboxylic Acid is used in the synthesis of highly selective α4β2-Nicotinic acetylcholine receptor agonists used in the treatment of cognitive disorders. It is also used in the synthesis of small molecule human FPR1 receptor antagonists.