Methyl 3-aminopyrazinecarboxylate (HCID 72669)

概要

Methyl 3-aminopyrazine-2-carboxylate is a pyrazine that is substituted by a methoxycarbonyl group at position 2 and an amino group at position 3. It is a methyl ester, an aromatic amine and a member of pyrazines.

名称と識別子

優先名称: Methyl 3-aminopyrazinecarboxylate
IUPAC: methyl 3-aminopyrazine-2-carboxylate
現地名: 3-アミノピラジン-2-カルボン酸メチル
英語名: Methyl 3-amino-2-pyrazinecarboxylate
分子式: C6H7N3O2
分子量: 153.14

名称と別名

16298-03-6methyl 3-aminopyrazine-2-carboxylateMethyl 2-aminopyrazine-3-carboxylate3-Aminopyrazine-2-carboxylic Acid Methyl EsterMethyl 3-aminopyrazinecarboxylate2-Pyrazinecarboxylic acid, 3-amino-, methyl estermethyl 3-amino-2-pyrazine carboxylatePyrazinecarboxylic acid, 3-amino-, methyl esterNSC 123649B2B97688ND2-Amino-3-(methoxycarbonyl)pyrazineEINECS 240-387-5

名称をさらに表示

3-アミノピラジン-2-カルボン酸メチル3-アミノ-2-ピラジンカルボン酸メチル3-アミノピラジンカルボン酸メチル3-アミノ-2-ピラジンカルボン酸メチルエステルメチル 3-アミノ-2-ピラジンカルボキシラートメチル 3-アミノピラジン-2-カルボキシラートAKOS 90402BUTTPARK 35\02-15TIMTEC-BB SBB004048Methyl 3-amino-2-pyr2-aMino-pyrazine-2-Methyl3-amino-2-pyrazinecarboxyL

NSC-1236493-aminopyrazinecarboxylic acid methyl esterCHEBI:145238DTXSID10167496EC 240-387-5PYRAZINOIC ACID, 3-AMINO-, METHYL ESTERRefChem:815268DTXCID0089987

データベース識別子

CAS: 16298-03-6
PubChem CID: 72669
DTXSID: DTXSID10167496
ChEMBL: CHEMBL1866348
ChEBI: CHEBI:145238
UNII: B2B97688ND
EC Number: 240-387-5
Nikkaji: J236.297J

物性

構造計算による物性

XLogP: 0
極性表面積: 78.1 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: 151

物理化学的性質

融点: 169 · 169-172 °C (lit.)
沸点: 300.8 · 300.8±37.0 °C(Predicted)
比重(密度): 1.319 · 1.319±0.06 g/cm3(Predicted)
貯蔵温度: 2 · Keep in dark place,Sealed in dry,2-8°C
溶解性: クロロホルム、メタノール
酸解離定数(Pka): -0.3 · -0.30±0.10(Predicted)
外見: 結晶性粉末
色: 黄色
BRN: 127495 · 127495
InChI: 1S/C6H7N3O2/c1-11-6(10)4-5(7)9-3-2-8-4/h2-3H,1H3,(H2,7,9)
InChIKey: INCSQLZZXBPATR-UHFFFAOYSA-N
SMILES: COC(=O)c1nccnc1N
LogP: 0.2 at · 0.2 at 20℃ and pH7
表面張力: 73.3 mN/m · 73.3mN/m at 1g/L and 20℃
CAS データベース: 16298 · 16298-03-6(CAS DataBase Reference)

化学的性質

化学的特性yellow crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (58.3%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P273, 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 12 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationStatus: Active Update: 06-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22882

Hazard Classes and CategoriesSkin Irrit. 2 (58.3%)

安全データ

wgk: 3
hs_code: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 22-24/25-37/39-26
hazard_class: IRRITANT
Hazard Classifications: Aquatic Chronic 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

用途有機合成原料。

使用Methyl 3-amino-2-pyrazinecarboxylate has been used in: synthesis of 2-arylpteridin-4-ones and piperazine-derived 2-furan-2-yl-[1,2,4]triazolo[1,5-a] pyrazinesreactions with isocyanates and aroyl chlorides for conversion to pteridinediones

調製方法 · 1 件

純化方法The ester forms yellow needles from H2O (100 parts using charcoal). If it contains the free acid (see IR), then dissolve it in CH2Cl2, wash it with saturated aqueous Na2CO3, brine, dry over MgSO4 filter, evaporate and recrystallise the residue. The free acid has m 203-204o (dec) [UV: Brown & Mason J Chem Soc 3443 1956] and pK1 <1 and pK2 3.70. The ammonium salt has m 232o(dec) (from aqueous Me2CO) and the amide has m 239.2o (from H2O) [Ellingson et al. J Am Chem Soc 67 1711 1945]. [Beilstein 25 III/IV 4412.]