4-Hydroxypyrimidine

HCID 20695CAS 4562-27-0

기본 정보

표준 SMILES: O=c1ccnc[nH]1
InChIKey: DNCYBUMDUBHIJZ-UHFFFAOYSA-N
분자식: C4H4N2O
평균 분자량: 96.09 g/mol
단동위원소 질량: 96.03236276

이름 및 식별자

우선 이름: 4-Hydroxypyrimidine
IUPAC: 1H-pyrimidin-6-one
영어명: 4-Pyrimidinol
분자식: C4H4N2O
분자량: 96.09

이름 및 동의어

4-Hydroxypyrimidine4-Pyrimidinol4562-27-04-Pyrimidinone4-Pyrimidone4(1H)-PYRIMIDINONEDeaminoisocytosine4-OxopyrimidineK43V90OY4LNSC-1575NSC-157911DTXSID5063524

이름 더 보기

Uraeil2-Deoxyuracilpyrimidin-4-one4-Oxypyrimidine1H-pyrimidin-4-one1H-pyrimidin-6-one6-Hydroxypyrimidine

RefChem:5240804-OH-PDTXCID2040442224-932-4pyrimidin-4-ol51953-18-5pyrimidin-4(3H)-one4(3H)-Pyrimidone

데이터베이스 식별자

CAS: 4562-27-0、51953-17-4
PubChem CID: 20695
DTXSID: DTXSID5063524
UNII: K43V90OY4L
EC Number: 224-932-4
Nikkaji: J90.464C

물성

구조 계산 물성

XLogP: -1.4
극성 표면적: 41.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 7
형식 전하: 0
복잡도: 137

실험 및 물리화학적 성질

Vapor Pressure0.0000664 [mmHg]

Physical DescriptionWhite powder; [Alfa Aesar MSDS]

물리화학적 성질

녹는점: 163 · 163-167 °C
밀도: 1.28 · 1.28
저장 조건: 2 · 2-8°C
용해도: DMSO(약간 용해됨), 메탄올(매우 소량)
물리적 상태: 고체
산도 계수 (pKa): 9.02 · 9.02±0.40(Predicted)
색상: White to Orange to Green
BRN: 609975 · 609975
InChI: InChI=1S/C4H4N2O/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)
InChIKey: DNCYBUMDUBHIJZ-UHFFFAOYSA-N
SMILES: C1=NC=CC(=O)N1
NIST: 4 · 4(1H)-pyrimidinone(4562-27-0)
EPA: 4 · 4(1H)-Pyrimidinone (4562-27-0)

화학적 성질

Light yellow crystalline

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.