4-アミノ-2-メトキシピリミジン

2-O-Methylcytosine

HCID 160679

基本情報

CAS: 3289-47-2
標準SMILES: COc1nccc(N)n1
InChIKey: DHYLZDVDOQLEAQ-UHFFFAOYSA-N
分子式: C5H7N3O
平均分子量: 125.13 g/mol
単同位体質量: 125.05891184

概要

2-O-methylcytosine is pyrimidine substituted with a methoxy group at position C-2 and an amine group at C-4. It has a role as a metabolite. It is a methylcytosine, an aromatic ether and an aminopyrimidine. It is functionally related to a cytosine.

名称と識別子

優先名称: 2-O-Methylcytosine
IUPAC: 2-methoxypyrimidin-4-amine
現地名: 4-アミノ-2-メトキシピリミジン
英語名: 4-Pyrimidinamine, 2-methoxy- (9CI)
分子式: C5H7N3O
分子量: 125.13

名称と別名

2-methoxypyrimidin-4-amine3289-47-24-Amino-2-methoxypyrimidine2-O-MethylcytosineO-2-MethylcytosineO(2)Medc4-Pyrimidinamine, 2-methoxy-CHEBI:70854DTXSID30186543RefChem:88835DTXCID70109034640-936-2

名称をさらに表示

2-メトキシピリミジン-4-アミン4-アミノ-2-メトキシピリミジン2-Methoxycytosine2-methoxypyrimidin-4(3H)-imine(2-methoxypyrimidin-4-yl)amine4-Amino-2-neneneba methoxy pyrimidine

2-METHOXY-4-AMINOPYRIMIDINE4-Pyrimidinamine, 2-methoxy- (9CI)2-Methoxy-4-pyrimidinamine2-Methoxy-pyrimidin-4-ylamineMFCD00128201SCHEMBL3317102-(methyloxy)-4-pyrimidinaminePyrimidine, 4-amino-2-methoxy-

データベース識別子

CAS: 3289-47-2
PubChem CID: 160679
DTXSID: DTXSID30186543
ChEBI: CHEBI:70854
EC Number: 640-936-2
Nikkaji: J80.681A

物性

構造計算による物性

XLogP: 0.2
極性表面積: 61 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 1
重原子数: 9
形式電荷: 0
複雑度: 88.3

実験および物理化学的性質

Physical DescriptionSolid

物理化学的性質

融点: 174 °C · 174 °C
沸点: 294.4 · 294.4±32.0 °C(Predicted)
比重(密度): 1.224 · 1.224
貯蔵温度: 2 · 2-8°C(protect from light)
溶解性: 60 mg/mL · DMSO: 60 mg/mL (479.50 mM)
酸解離定数(Pka): 4.97 · 4.97±0.10(Predicted)
外見: solid
色: White to off white
InChI: InChI=1S/C5H7N3O/c1-9-5-7-3-2-4(6)8-5/h2-3H,1H3,(H2,6,7,8)
InChIKey: DHYLZDVDOQLEAQ-UHFFFAOYSA-N
SMILES: C1(OC)=NC=CC(N)=N1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.