CAS 4562-27-0 4-Hydroxypyrimidine (HCID 20695)

名称と識別子

優先名称: 4-Hydroxypyrimidine
IUPAC: 1H-pyrimidin-6-one
現地名: ピリミジン-6(1H)-オン
英語名: 4-Pyrimidinol
分子式: C4H4N2O
分子量: 96.09

名称と別名

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

名称をさらに表示

ピリミジン-4-オール4(3H)-ピリミジノンピリミジン-6(1H)-オン4-ヒドロキシピリミジン2-デオキシウラシルピリミジン-4(1H)-オン4(1H)-ピリミジノンデアミノイソシトシンピリミジン-4(3H)-オン3,4-ジヒドロピリミジン-4-オン4-オキシピリミジン4(3H)-ピリミドン1,4-ジヒドロピリミジン-4-オン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

データベース識別子

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

物性

構造計算による物性

XLogP: -1.4
極性表面積: 41.5 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 7
形式電荷: 0
複雑度: 137

実験および物理化学的性質

Vapor Pressure0.0000664 [mmHg]

Physical DescriptionWhite powder; [Alfa Aesar MSDS]

物理化学的性質

融点: 163 · 163-167 °C
比重(密度): 1.28 · 1.28
貯蔵温度: 2 · 2-8°C
溶解性: DMSO (Slightly), Methanol (Very Slightly)
外見: 個体
酸解離定数(Pka): 9.02 · 9.02±0.40(Predicted)
色: 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
CAS データベース: 4562 · 4562-27-0(CAS DataBase Reference)
NISTの化学物質情報: 4 · 4(1H)-pyrimidinone(4562-27-0)
EPAの化学物質情報: 4 · 4(1H)-Pyrimidinone (4562-27-0)

化学的性質

化学的特性Light yellow crystalline

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

Hazards SummaryMay cause irritation; [Alfa Aesar MSDS]

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

安全データ

wgk: 3
tsca: TSCA listed
rtecs: UW7350100
毒性: pic-esc 1 g/L ZAPOAK12,583,1972
hs_code: 29335990
risk_code: 36/37/38-40
hazard_code: Xn
safety_code: 22-24/25-36-26
ストレージクラス: 11 - Combustible Solids

化学と産業

調製方法

純化方法It crystallises from *benzene or ethyl acetate. The picrate has m 164-166o and crystallises from EtOH [Brown et al. J Chem Soc 4035 1955, Beilstein 24 III/IV 171.]