5-アミノピリミジン

Pyrimidin-5-amine

HCID 344373CAS 591-55-9

部分構造検索類似構造を探す

基本情報

標準SMILES: Nc1cncnc1
InChIKey: FVLAYJRLBLHIPV-UHFFFAOYSA-N
分子式: C4H5N3
平均分子量: 95.1 g/mol
単同位体質量: 95.04834716

概要

Pyrimidin-5-amine is an aminopyrimidine.

名称と識別子

優先名称: Pyrimidin-5-amine
IUPAC: pyrimidin-5-amine
現地名: 5-アミノピリミジン
英語名: 5-Aminopyrimidine
分子式: C4H5N3
分子量: 95.1

名称と別名

pyrimidin-5-amineCHEBI:38619RefChem:870915640-485-15-Aminopyrimidine591-55-95-pyrimidinaminePYRIMIDIN-5-YLAMINEMFCD01529870DTXSID20322438CS-D0764AKOS009317679

名称をさらに表示

5-ピリミジンアミン5-アミノピリミジンピリミジン-5-アミン5-Aminopyrimidine >5-Aminopyrimidine?New5-Pyrimidinamine (9CI)5-AMINOPYRIMIDINE (MFCD5-AMINOPYRIMIDINE ISO 9001：2015 REACHPyrimidin-5-amine, 5-Amino-1,3-diazine

PB12745SS-6051HY-60351A2589EN300-139664pyrimidine-5-amine5-Amino-pyrimidineBCP27570

データベース識別子

CAS: 591-55-9
PubChem CID: 344373
DTXSID: DTXSID20322438
ChEBI: CHEBI:38619
EC Number: 640-485-1
Nikkaji: J79.681F

物性

構造計算による物性

XLogP: -0.7
極性表面積: 51.8 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 0
重原子数: 7
形式電荷: 0
複雑度: 48.9

物理化学的性質

融点: 171 °C · 171°C(lit.)
沸点: 240.7 · 240.7±13.0 °C(Predicted)
比重(密度): 1.216 · 1.216±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
外見: powder to crystal
酸解離定数(Pka): 2 · 2+-.0.10(Predicted)
色: White to Light yellow
InChI: InChI=1S/C4H5N3/c5-4-1-6-3-7-2-4/h1-3H,5H2
InChIKey: FVLAYJRLBLHIPV-UHFFFAOYSA-N
SMILES: C1=NC=C(N)C=N1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]

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 45 reports by companies from 8 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 CategoriesAcute Tox. 4 (97.8%)

安全データ

wgk: 3
hs_code: 2933599590
risk_code: 22-36/37/38
hazard_code: Xi,Xn
safety_code: 26
hazard_class: IRRITANT-HARMFUL
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

調製方法 · 1 件

純化方法It is purified by conversion to the MgCl2 complex in a small volume of H2O. The complex (~ 5g) is dissolved in the minimum volume of hot H2O, passed through a column of activated Al2O3 (200g), and the column is washed with EtOH. Evaporation of the EtOH gives a colourless residue of the aminopyrimidine which is recrystallised from *C6H6 (toluene could also be used) which forms needles at first, then prisms. It melts with sublimation. Acetylation yields 5-acetamidopyrimidine which crystallises from *C6H6, m 148-149o. [Whittaker J Chem Soc 1565 1951.]