1,3-ジメチル-1H-ピラゾール-4-カルボン酸

1,3-dimethyl-1H-pyrazole-4-carboxylic acid

HCID 1273304

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 78703-53-4
標準SMILES: Cc1nn(C)cc1C(=O)O
InChIKey: YALJPBXSARRWTA-UHFFFAOYSA-N
分子式: C6H8N2O2
平均分子量: 140.14 g/mol
単同位体質量: 140.0585775

名称と識別子

優先名称: 1,3-dimethyl-1H-pyrazole-4-carboxylic acid
IUPAC: 1,3-dimethylpyrazole-4-carboxylic acid
現地名: 1,3-ジメチル-1H-ピラゾール-4-カルボン酸
英語名: 1H-Pyrazole-4-carboxylicacid,1,3-dimethyl-(9CI)
分子式: C6H8N2O2
分子量: 140.14

名称と別名

1,3-Dimethyl-1H-pyrazole-4-carboxylic acid78703-53-4DTXSID60361548RefChem:414564DTXCID80312597673-843-01,3-dimethylpyrazole-4-carboxylic acidMFCD004640051,3-Dimethyl-1H-pyrazole-4-carboxylicacidSTK292777AKOS0003008521,3-dimethyl-pyrazole-4-carboxylic acid

名称をさらに表示

1,3-ジメチル-1H-ピラゾール-4-カルボン酸1,3-Dimethyl-1H-pyrazol-4-carboxylic acid1H-Pyrazole-4-carboxylic acid,1,3-dimethyl-1,3-Dimethyl-1H-pyrazole-4-carboxylic acid AldrichCPRPyrazole acid (1,3-dimethyl-1H-pyrazole-4-carboxylic acid)1,3-dimethyl-1H-pyrazole-4-carboxylic acid(SALTDATA: FREE)

BS-132571,3-Dimethyl-1H-pyrazole-4-carboxylic acid, AldrichCPR1H-Pyrazole-4-carboxylic acid, 1,3-dimethyl-BAS 048793801,3-dimethyl-4-pyrazolecarboxylic acidA9878BB 02373141H-Pyrazole-4-carboxylicacid,1,3-dimethyl-(9CI)

データベース識別子

CAS: 78703-53-4
PubChem CID: 1273304
DTXSID: DTXSID60361548
EC Number: 673-843-0

物性

構造計算による物性

XLogP: 0.2
極性表面積: 55.1 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 10
形式電荷: 0
複雑度: 149

物理化学的性質

融点: 182 °C · 182 °C
沸点: 299.2 · 299.2±20.0 °C(Predicted)
比重(密度): 1.28 · 1.28±0.1 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: DMSO (Slightly), Methanol (Slightly)
外見: Solid
酸解離定数(Pka): 3 · 3+-.0.25(Predicted)
色: Pale Yellow to Yellow
InChI: InChI=1S/C6H8N2O2/c1-4-5(6(9)10)3-8(2)7-4/h3H,1-2H3,(H,9,10)
InChIKey: YALJPBXSARRWTA-UHFFFAOYSA-N
SMILES: N1(C)C=C(C(O)=O)C(C)=N1
CAS データベース: 78703 · 78703-53-4

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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.