5-ピリミジンカルボン酸メチル

Methyl pyrimidine-5-carboxylate

HCID 253902CAS 34253-01-5

部分構造検索類似構造を探す

基本情報

標準SMILES: COC(=O)c1cncnc1
InChIKey: XMVNUAHPLDBEJH-UHFFFAOYSA-N
分子式: C6H6N2O2
平均分子量: 138.12 g/mol
単同位体質量: 138.04292743

名称と識別子

優先名称: Methyl pyrimidine-5-carboxylate
IUPAC: methyl pyrimidine-5-carboxylate
現地名: 5-ピリミジンカルボン酸メチル
英語名: METHYL PYRIMIDINE-5-CARBOXYLATE
分子式: C6H6N2O2
分子量: 138.12

名称と別名

methyl pyrimidine-5-carboxylate34253-01-5MT5P89WR6J5-PYRIMIDINECARBOXYLIC ACID, METHYL ESTER5-Methoxycarbonylpyrimidine5-Pyrimidinecarboxylic acid, methylesterNSC 77421NSC-77421DTXSID10878878RefChem:158014DTXCID501016906624-419-9

名称をさらに表示

5-ピリミジンカルボン酸メチル5-ピリミジカルボン酸メチルピリミジン-5-カルボン酸メチルメチルピリミジン-5-カルボキシラートRARECHEM AL BF 1377Methyl pyrimidine-5-carboxylate 95%METHYL PYRIMIDINE-5-CARBOXYLATE ISO 9001：2015 REACH5-Pyrimidinecarboxylic acid, methyl ester (6CI,7CI,8CI,9CI)

MFCD06204205NSC77421UNII-MT5P89WR6J5-Pyrimidicarboxylic acid methyl ester5-pyrimidinecarboxylic acid methyl ester5-Methoxycarbonyl-pyrimidineNCIOpen2_000892SCHEMBL2491694

データベース識別子

CAS: 34253-01-5
PubChem CID: 253902
DTXSID: DTXSID10878878
UNII: MT5P89WR6J
EC Number: 624-419-9
Nikkaji: J293.837E

物性

構造計算による物性

XLogP: 0
極性表面積: 52.1 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 10
形式電荷: 0
複雑度: 121

実験および物理化学的性質

LogP0.03

物理化学的性質

融点: 76 · 76-81 °C
沸点: 224.3 · 224.3±13.0 °C(Predicted)
比重(密度): 1.213 · 1.213±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
外見: solid
酸解離定数(Pka): 1.13 · 1.13±0.10(Predicted)
InChI: 1S/C6H6N2O2/c1-10-6(9)5-2-7-4-8-3-5/h2-4H,1H3
InChIKey: XMVNUAHPLDBEJH-UHFFFAOYSA-N
SMILES: COC(=O)c1cncnc1
CAS データベース: 34253 · 34253-01-5

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 2933599590
risk_code: 37/38-41
hazard_code: Xi
safety_code: 26-39
Hazard Classifications: Eye Dam. 1Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用METHYL PYRIMIDINE-5-CARBOXYLATE is an important electron-deficient heterocyclic organic synthesis intermediate and a versatile molecular building block. It can serve as a key precursor for the development of kinase inhibitors, anticancer agents, antiviral agents, antifungal agents and central nervous system (CNS) drugs. The methoxycarbonyl functional group in its molecular structure can participate in a variety of reaction systems, including ester hydrolysis, reduction, amidation and condensation, and is widely used in the field of pharmaceutical synthesis.