2,4-ジメチル-1,3-オキサゾール-5-カルボン酸

Dimethyl-1,3-oxazole-5-carboxylic acid

HCID 1132979

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 2510-37-4
標準SMILES: Cc1nc(C)c(C(=O)O)o1
InChIKey: JLSFKHJNJFXGAB-UHFFFAOYSA-N
分子式: C6H7NO3
平均分子量: 141.12 g/mol
単同位体質量: 141.04259309

名称と識別子

優先名称: Dimethyl-1,3-oxazole-5-carboxylic acid
IUPAC: 2,4-dimethyl-1,3-oxazole-5-carboxylic acid
現地名: 2,4-ジメチル-1,3-オキサゾール-5-カルボン酸
英語名: 2,4-dimethyl-1,3-oxazole-5-carboxylic acid
分子式: C6H7NO3
分子量: 141.12

名称と別名

dimethyl-1,3-oxazole-5-carboxylic acidRefChem:588437813-279-62510-37-42,4-dimethyloxazole-5-carboxylic acid2,4-dimethyl-1,3-oxazole-5-carboxylic acid2,4-Dimethyl-oxazole-5-carboxylic acid5-Oxazolecarboxylic acid, 2,4-dimethyl-MFCD060110902,4-dimethyl-5-oxazolecarboxylic acidDTXSID303606442,4-dimethyloxazole-5-carboxylicacid

名称をさらに表示

2,4-ジメチル-1,3-オキサゾール-5-カルボン酸2,4-ジメチルオキサゾール-5-カルボン酸EOS-61011AKOS A0602-0416OTAVA-BB 7118560799UKRORGSYN-BB BBV-1566222,4-DIMETHYL-OXAZOLE-5-CARBOXYLICACID（WS200105）2,4-dimethyl-1,3-oxazole-5-carboxylic acid(SALTDATA: FREE)

AS-19590SY192463EN300-93519Z3354424702,4-Dimethyl-1,3-oxazole-5-carboxylic Acid; 2,4-Dimethyloxazole-5-carboxylic Acid; 5-Carboxy-2,4-dimethyloxazoleA50952,4-DimSCHEMBL286999

データベース識別子

CAS: 2510-37-4
PubChem CID: 1132979
DTXSID: DTXSID30360644
EC Number: 813-279-6

物性

構造計算による物性

XLogP: 1
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: 10
形式電荷: 0
複雑度: 148

物理化学的性質

融点: 247 °C · 247 °C (decomp)
沸点: 278.5 · 278.5±20.0 °C(Predicted)
比重(密度): 1.276 · 1.276±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
溶解性: DMSO（微量）、メタノール（微量、加温）
外見: 個体
酸解離定数(Pka): 3.62 · 3.62±0.10(Predicted)
色: オフホワイトからペールベージュ
InChI: InChI=1S/C6H7NO3/c1-3-5(6(8)9)10-4(2)7-3/h1-2H3,(H,8,9)
InChIKey: JLSFKHJNJFXGAB-UHFFFAOYSA-N
SMILES: O1C(C(O)=O)=C(C)N=C1C
CAS データベース: 2510 · 2510-37-4

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (33.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]；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, 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 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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (33.3%)；Acute Tox. 4 (33.3%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (66.7%)；Acute Tox. 4 (33.3%)；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2,4-Dimethyl-5-oxazolecarboxylic Acid is a useful synthetic intermediate. It is used as a reagent to synthesize human phosphodiesterases (PDE) 5 inhibitor sildenafil analogs as trypanosomal PDE inhibitors.