2-メチルスルファニルピリミジン-4-カルボン酸

2-(Methylsulfanyl)pyrimidine-4-carboxylic acid

HCID 295775

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 1126-44-9
標準SMILES: CSc1nccc(C(=O)O)n1
InChIKey: IAGNLKODEFUQDV-UHFFFAOYSA-N
分子式: C6H6N2O2S
平均分子量: 170.19 g/mol
単同位体質量: 170.01499861

名称と識別子

優先名称: 2-(Methylsulfanyl)pyrimidine-4-carboxylic acid
IUPAC: 2-methylsulfanylpyrimidine-4-carboxylic acid
現地名: 2-メチルスルファニルピリミジン-4-カルボン酸
英語名: 2-Thiomethylpyrimidine-4-carboxylic acid
分子式: C6H6N2O2S
分子量: 170.19

名称と別名

2-(methylsulfanyl)pyrimidine-4-carboxylic acidRefChem:461385694-841-61126-44-92-Methylsulfanylpyrimidine-4-carboxylic acid2-(methylthio)pyrimidine-4-carboxylic acid2-Methylsulfanyl-pyrimidine-4-carboxylic acid2-Methylthiopyrimidine-4-carboxylic acidMFCD098348082-(METHYLTHIO)-4-PYRIMIDINECARBOXYLIC ACIDNSC165382SCHEMBL1735064

名称をさらに表示

2-メチルスルファニルピリミジン-4-カルボン酸2-Thioformylpyrimidine-4-carboxylic acid2-Thiomethylpyrimidine-4-carboxylic acid2-Methylsulfanylpyrimidine-4-carboxylicaci2-(Methylthio)-pyrimidin-4-carboxylic acid2-MethylsulfanylpyriMidin-4-carboxylic acid4-Pyrimidinecarboxylic acid, 2-(methylthio)-2-Mthylsulfanyl-pyriMidine-4-carboxylic acid2-Methyl SulfanylpyriMidene-4-carboxylic acid

DTXSID20304315IAGNLKODEFUQDV-UHFFFAOYSA-NAKOS005256876CS-W003659DS-0262NSC-165382SB30759AC-26634

データベース識別子

CAS: 1126-44-9
PubChem CID: 295775
DTXSID: DTXSID20304315
EC Number: 694-841-6

物性

構造計算による物性

XLogP: 0.9
極性表面積: 88.4 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: 2
重原子数: 11
形式電荷: 0
複雑度: 154

物理化学的性質

融点: 208 · 208-210 °C (decomp)
沸点: 378.4 · 378.4±15.0 °C(Predicted)
比重(密度): 1.45 · 1.45±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
外見: 結晶性粉末
酸解離定数(Pka): 2.66 · 2.66±0.10(Predicted)
色: 白色～淡黄色
InChI: InChI=1S/C6H6N2O2S/c1-11-6-7-3-2-4(8-6)5(9)10/h2-3H,1H3,(H,9,10)
InChIKey: IAGNLKODEFUQDV-UHFFFAOYSA-N
SMILES: C1(SC)=NC=CC(C(O)=O)=N1

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (50%): 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 2 reports by companies from 2 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 (50%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

安全データ

hs_code: 29335995
risk_code: 36
hazard_code: Xi
safety_code: 26

化学と産業

応用分野

使用2-Thiomethylpyrimidine-4-carboxylic Acid was a useful reagent in development of orally bioavailable bicyclic pyrazolones as inhibitors of tumor necrosis factor.