Pyrimidine

HCID 9260CAS 25247-63-6

기본 정보

표준 SMILES: c1cncnc1
InChIKey: CZPWVGJYEJSRLH-UHFFFAOYSA-N
분자식: C4H4N2
평균 분자량: 80.09 g/mol
단동위원소 질량: 80.03744813

개요

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.

이름 및 식별자

우선 이름: Pyrimidine
IUPAC: pyrimidine
영어명: pyrimidine
분자식: C4H4N2
분자량: 80.09

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: -0.4
극성 표면적: 25.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 6
형식 전하: 0
복잡도: 32.5

실험 및 물리화학적 성질

Chemical ClassesNitrogen Compounds -> Pyrimidines

SpringerMaterials Properties15N nuclear magnetic resonance spectrum

LogP · 2건

-0.40

-0.34

Solubility1000 mg/mL at 25 °C

Melting Point22 °C

Vapor Pressure12.9 [mmHg]

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Regulatory Information · 2건

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%)