5-メチル-1H-ピラゾール-3-カルボン酸

5-methyl-1H-pyrazole-3-carboxylic acid

HCID 9822CAS 402-61-9
部分構造検索類似構造を探す

基本情報

標準SMILES
Cc1cc(C(=O)O)n[nH]1
InChIKey
WSMQKESQZFQMFW-UHFFFAOYSA-N
分子式
C5H6N2O2
平均分子量
126.11 g/mol
単同位体質量
126.04292743

概要

5-methyl-pyrazole-3-carboxylic acid is a memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 5 and 3 respectively. It has a role as a metabolite. It is a monocarboxylic acid and a member of pyrazoles. It derives from a hydride of a 1H-pyrazole.

名称と識別子

優先名称
5-methyl-1H-pyrazole-3-carboxylic acid
IUPAC
5-methyl-1H-pyrazole-3-carboxylic acid
現地名
5-メチル-1H-ピラゾール-3-カルボン酸
英語名
5-Methyl-1H-pyrazole-3-carboxylic acid
分子式
C5H6N2O2
分子量
126.11

名称と別名

5-Methyl-1H-pyrazole-3-carboxylic acid402-61-93-Methylpyrazole-5-carboxylic acid5-METHYLPYRAZOLE-3-CARBOXYLIC ACIDAS057278DTXSID50193198NSC-1408U71778T48TAS-057278RefChem:503542DTXCID601156893-methyl-1H-pyrazole-5-carboxylic acid
名称をさらに表示
5-メチル-1H-ピラゾール-3-カルボン酸3-メチルピラゾール-5-カルボン酸5‐メチル‐1H‐ピラゾール‐3‐カルボン酸U-19425AKOS B000144AKOS PAO-0003BUTTPARK 43\57-89BUTTPARK 52\11-25AKOS BBS-00002591IFLAB-BB F2120-0002IFLAB-BB F0917-7550
696-22-05-Methyl-2H-pyrazole-3-carboxylic acidMFCD004622353-METHYL-1H-PYRAZOLE-5-CARBOXYLICACIDMFCD00090754Pyrazole-3-carboxylic acid, 5-methyl-BRN 00029065-methylpyrazole-3-carboxylicacid

データベース識別子

CAS
402-61-9、696-22-0
PubChem CID
9822
DTXSID
DTXSID50193198
ChEMBL
CHEMBL391574
ChEBI
CHEBI:74739
UNII
U71778T48T
EC Number
673-162-9
Nikkaji
J2.236.305K、J325.852A

物性

構造計算による物性

XLogP
0.5
極性表面積
66 Ų
水素結合供与体数
2
水素結合受容体数
3
回転可能結合数
1
重原子数
9

物理化学的性質

融点
241 °C · 241 °C
沸点
388.8 · 388.8±22.0 °C(Predicted)
比重(密度)
1.404 · 1.404±0.06 g/cm3(Predicted)
貯蔵温度
Keep in dark place,Sealed in dry,Room Temperature
溶解性
ジメチルスルホキシドに可溶。
外見
powder to crystal

化学的性質

化学的特性White to light yellow solid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302+H312+H332 (25%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

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 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 (25%)

安全データ

wgk
3
rtecs
UQ6407500
hs_code
29331990
risk_code
36/37/38
hazard_code
Xi
safety_code
26-37/39

化学と産業

応用分野 · 2 件

使用3-Methylpyrazole-5-carboxylic acid is a potent and selective D-amino acid oxidase (DAO) (also known as DAAO, DAMOX and OXDA) inhibitor that protects DAO cells from oxidative stress induced by D-Serine. 3-Methylpyrazole-5-carboxylic acid specifically prevents formalin-induced tonic pain.

一般的な説明3-Methylpyrazole-5-carboxylic acid is a potent and selective D-amino acid oxidase (DAO) (also known as DAAO, DAMOX and OXDA) inhibitor that protects DAO cells from oxidative stress induced by D-Serine. 3-Methylpyrazole-5-carboxylic acid specifically prevents formalin-induced tonic pain.

上流・下流製品情報

サプライヤー50 社

苏州道澜生物医药科技有限公司15952404857 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

補足説明

定義ChEBI: A memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 5 and 3 respectively.

関連反応

17 件
反応記録を作成

関連ノート

読み込み中…