Pyrimidine

HCID 9260CAS 25247-63-6

基本情報

標準SMILES: c1cncnc1
InChIKey: CZPWVGJYEJSRLH-UHFFFAOYSA-N
分子式: C4H4N2
平均分子量: 80.09 g/mol
単同位体質量: 80.03744813

概要

Pyrimidine is the parent compound of the pyrimidines; a diazine having the two nitrogens at the 1- and 3-positions. It has a role as a Daphnia magna metabolite. It is a diazine and a member of pyrimidines.

名称と識別子

優先名称: Pyrimidine
IUPAC: pyrimidine
英語名: pyrimidine
分子式: C4H4N2
分子量: 80.09

名称と別名

PYRIMIDINE289-95-21,3-DiazineMetadiazinem-DiazineMiazinePyrimidine base1,3-DiazinK8CXK5Q32LNSC-89305DTXSID1051228CHEBI:16898

名称をさらに表示

RefChem:6186DTXCID4029850206-026-01,3-DiazabenzeneMFCD00006059pyrimidine phase INSC89305pyrimidine phase II

データベース識別子

CAS: 25247-63-6、289-95-2
PubChem CID: 9260
DTXSID: DTXSID1051228
ChEMBL: CHEMBL15562
ChEBI: CHEBI:16898
UNII: K8CXK5Q32L
EC Number: 206-026-0
Nikkaji: J2.568B

物性

構造計算による物性

XLogP: -0.4
極性表面積: 25.8 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 6
形式電荷: 0
複雑度: 32.5

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Pyrimidines

SpringerMaterials Properties15N nuclear magnetic resonance spectrum

LogP · 2 件

-0.40

-0.34

Solubility1000 mg/mL at 25 °C

Melting Point22 °C

Vapor Pressure12.9 [mmHg]

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H226 (98.3%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P264+P265, P280, P303+P361+P353, P305+P354+P338, P317, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 60 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Pyrimidine is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Pyrimidine are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 13-11-2014 https://echa.europa.eu/registration-dossier/-/registered-dossier/11327

Hazards SummaryFlammable; May cause irritation; [Aldrich MSDS]

Hazard Classes and CategoriesFlam. Liq. 3 (98.3%)