2-アミノ-5-メチルピリミジン-4(3H)-オン

5-Methylisocytosine

HCID 85221

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 15981-91-6
標準SMILES: Cc1cnc(N)[nH]c1=O
InChIKey: YKUFMYSNUQLIQS-UHFFFAOYSA-N
分子式: C5H7N3O
平均分子量: 125.13 g/mol
単同位体質量: 125.05891186

名称と識別子

優先名称: 5-Methylisocytosine
IUPAC: 2-amino-5-methyl-1H-pyrimidin-6-one
現地名: 2-アミノ-5-メチルピリミジン-4(3H)-オン
英語名: 4(1H)-Pyrimidinone, 2-amino-5-methyl- (7CI,8CI,9CI)
分子式: C5H7N3O
分子量: 125.13

名称と別名

5-Methylisocytosine2-Amino-5-methylpyrimidin-4-ol4(1H)-Pyrimidinone, 2-amino-5-methyl-9OC5QA5FKI4(3H)-Pyrimidinone, 2-amino-5-methyl-UNII-9OC5QA5FKINSC 60208NSC-602082-Amino-5-methyl-4(1h)-pyrimidinone2-Amino-5-methyl-4(3H)-pyrimidinoneDTXSID601667322-Amino-5-methyl-4-oxo-3,4-dihydropyrimidine

名称をさらに表示

2-アミノ-5-メチルピリミジン-4(3H)-オン5-メチルイソシトシン2-アミノ-5-メチルピリミジン-4-オール2-アミノ-5-メチル-4-ピリミジノール2-アミノ-5-メチル-4(1H)-ピリミジノン2-アミノ-5-メチル-3,4-ジヒドロピリミジン-4-オン2-amino-5-methyl-4-pyrimidinol2-amino-5-methylpyrimidin-4(1H)-one2-AMINO-5-METHYL-1H-PYRIMIDIN-6-ONE2-Amino-5-methyl-1H-pyrimidin-4-one2-amino-5-methyl-3,4-dihydropyrimidin-4-one

RefChem:103202DTXCID50892234(1H)-Pyrimidinone, 2-amino-5-methyl-(8CI)4(1H)-Pyrimidinone, 2-amino-5-methyl-(8CI)(9CI)863-203-0YKUFMYSNUQLIQS-UHFFFAOYSA-N15981-91-62-amino-5-methylpyrimidin-4(3h)-one

データベース識別子

CAS: 15981-91-6
PubChem CID: 85221
DTXSID: DTXSID60166732
UNII: 9OC5QA5FKI
EC Number: 863-203-0
Nikkaji: J82.471B

物性

構造計算による物性

XLogP: -0.9
極性表面積: 67.5 Å²
水素結合供与体数: 2
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 9
形式電荷: 0
複雑度: 204

物理化学的性質

融点: 277 · 277-279 °C
比重(密度): 1.44 · 1.44±0.1 g/cm3(Predicted)
貯蔵温度: Store at room temperature
溶解性: DMSO (Slightly), Water (Slightly)
酸解離定数(Pka): 9.74 · 9.74±0.50(Predicted)
外見: Solid
色: White to Off-White
InChI: 1S/C5H7N3O/c1-3-2-7-5(6)8-4(3)9/h2H,1H3,(H3,6,7,8,9)
InChIKey: YKUFMYSNUQLIQS-UHFFFAOYSA-N
SMILES: NC(N=C1)=NC(O)=C1C

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (100%): Causes serious eye damage [Danger 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.