2-メチルピリミジン-5-カルボン酸

2-Methylpyrimidine-5-carboxylic acid

HCID 13670875CAS 5194-32-1

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1ncc(C(=O)O)cn1
InChIKey: NMGIXZFBQPETOK-UHFFFAOYSA-N
分子式: C6H6N2O2
平均分子量: 138.12 g/mol
単同位体質量: 138.04292744

名称と識別子

優先名称: 2-Methylpyrimidine-5-carboxylic acid
IUPAC: 2-methylpyrimidine-5-carboxylic acid
現地名: 2-メチルピリミジン-5-カルボン酸
英語名: 2-Methylpyrimidine-5-carboxylic acid
分子式: C6H6N2O2
分子量: 138.12

名称と別名

2-methylpyrimidine-5-carboxylic acid5194-32-1DTXSID50546347RefChem:263987DTXCID80497131802-131-62-Methyl-5-pyrimidinecarboxylic acidMFCD082352102-methylpyrimidine-5-carboxylicacidSCHEMBL185619CL19022-methyl-pyrimidine-5-carboxylic acid

名称をさらに表示

2-メチルピリミジン-5-カルボン酸2-メチル-5-ピリミジンカルボン酸2-Methyl-5-pyrimidinic acid2-methyl-5-pyrimidine formic acid2-METYL-5-PYRIMIDINECARBOXYLIC ACID2-propyl-pyrimidine-5-carboxylic acid2-Methylpyrimidine-5-carboxylicacid,97%2-Methylpyrimidine-5-carboxylic acid AldrichCPR5-Pyrimidinecarboxylic acid, 2-methyl- (7CI,8CI,9CI)

AKOS000284163CS-W016511AC-3605PS-5721EN300-64298F2167-00215-PYRIMIDINECARBOXYLIC ACID, 2-METHYL-2-methylpyrimidi

データベース識別子

CAS: 5194-32-1
PubChem CID: 13670875
DTXSID: DTXSID50546347
EC Number: 802-131-6
Nikkaji: J284.736A

物性

構造計算による物性

XLogP: 0.1
極性表面積: 63.1 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: 130

物理化学的性質

融点: 203 · 203-205°C
沸点: 292.5 · 292.5±13.0 °C(Predicted)
比重(密度): 1.319 · 1.319±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 2.91 · 2.91±0.10(Predicted)
外見: 個体
水溶解度: 水にわずかに溶ける。
InChI: InChI=1S/C6H6N2O2/c1-4-7-2-5(3-8-4)6(9)10/h2-3H,1H3,(H,9,10)
InChIKey: NMGIXZFBQPETOK-UHFFFAOYSA-N
SMILES: C1(C)=NC=C(C(O)=O)C=N1
CAS データベース: 5194 · 5194-32-1(CAS DataBase Reference)

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 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 CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

安全データ

hs_code: 38220090
risk_code: 36-36/37/38-22
hazard_code: Xi
safety_code: 26-36/37/39
hazard_class: IRRITANT
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用2-Methylpyrimidine-5-carboxylic Acid is used in perparation of substituted pyridazine- and pyridinecarboxamides as SCDs modulators.

上流・下流製品情報

下流製品

(2-メチルピリミジン-5-イル)メタノール

サプライヤー50 社

苏州启航生物科技有限公司18151111370 · [email protected]

温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]

济南深丽康化工科技有限公司0531-86092839 15318817273 · [email protected]

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]