4-メチルフラザン-3-カルボン酸

4-Methyl-1,2,5-oxadiazole-3-carboxylic acid

HCID 314768CAS 58677-34-2

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1nonc1C(=O)O
InChIKey: GAIAHHRZVGJYQW-UHFFFAOYSA-N
分子式: C4H4N2O3
平均分子量: 128.09 g/mol
単同位体質量: 128.02219199

名称と識別子

優先名称: 4-Methyl-1,2,5-oxadiazole-3-carboxylic acid
IUPAC: 4-methyl-1,2,5-oxadiazole-3-carboxylic acid
現地名: 4-メチルフラザン-3-カルボン酸
英語名: 4-methyl-1,2,5-oxadiazole-3-carboxylic acid
分子式: C4H4N2O3
分子量: 128.09

名称と別名

4-methyl-1,2,5-oxadiazole-3-carboxylic acidDTXSID00310934RefChem:524867DTXCID00262060675-516-858677-34-24-Methylfurazan-3-carboxylic acid4-Methyl-furazan-3-carboxylic acidMFCD00461519NSC234497SCHEMBL261709NSC-234497

名称をさらに表示

4-メチルフラザン-3-カルボン酸4-メチル-1,2,5-オキサジアゾール-3-カルボン酸4-methyl-1,2,5-oxadiazole-3-carboxylic acid - [M87030]4-methyl-1,2,5-oxadiazole-3-carboxylic acid(SALTDATA: FREE)

SY0792004-methyl-1,2,5-oxadiazole-3-carboxylicacidCS-0099433EN300-75674S122901,2,5-oxadiazole-3-carboxylic acid, 4-methyl-4-?Methyl-?1,?2,?5-?oxadiazole-?3-?carboxylic AcidFT-0677184

データベース識別子

CAS: 58677-34-2
PubChem CID: 314768
DTXSID: DTXSID00310934
EC Number: 675-516-8

物性

構造計算による物性

XLogP: 1
極性表面積: 76.2 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 1
重原子数: 9
形式電荷: 0
複雑度: 127

物理化学的性質

融点: 74 °C · 74 °C
沸点: 286.5 · 286.5±32.0 °C(Predicted)
比重(密度): 1.464 · 1.464±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
溶解性: Acetone (Sparingly), Methanol (Slightly)
外見: Solid
酸解離定数(Pka): 2.34 · 2.34±0.32(Predicted)
色: White to Off-White
InChI: InChI=1S/C4H4N2O3/c1-2-3(4(7)8)6-9-5-2/h1H3,(H,7,8)
InChIKey: GAIAHHRZVGJYQW-UHFFFAOYSA-N
SMILES: O1N=C(C)C(C(O)=O)=N1

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]；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, 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.；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 CategoriesAcute Tox. 4 (25%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

安全データ

hs_code: 2934999090
hazard_class: IRRITANT

化学と産業

応用分野

使用4-Methyl-1,2,5-oxadiazole-3-carboxylic Acid is a reactant in the preparation of a novel glycogen synthase kinase-3β Inhibitor which may be used in the treatment of bipolar disorder, treating mania and depression.