5,6-Diamino-1,3-dimethyluracil (HCID 79501)

名称と識別子

優先名称: 5,6-Diamino-1,3-dimethyluracil
IUPAC: 5,6-diamino-1,3-dimethylpyrimidine-2,4-dione
現地名: 5,6-ジアミノ-1,3-ジメチルウラシル
英語名: 5,6-Diamino-1,3-dimethyluracil hydrate
分子式: C6H10N4O2
分子量: 170.17

名称と別名

5440-00-65,6-Diamino-1,3-dimethyluracil2,4(1H,3H)-Pyrimidinedione, 5,6-diamino-1,3-dimethyl-4,5-Diamino-1,3-dimethyluracilUracil, 5,6-diamino-1,3-dimethyl-PBG0JXV865NSC-154935,6-Diamino-1,3-dimethylureaDTXSID8063886RefChem:81966DTXCID1041712226-621-9

名称をさらに表示

5,6-ジアミノ-1,3-ジメチル-2,4(1H,3H)-ピリミジンジオン1,3-ジメチル-5,6-ジアミノピリミジン-2,4(1H,3H)-ジオン5,6-ジアミノ-1,3-ジメチルウラシル1,3-ジメチル-5,6-ジアミノウラシル1,3-ジメチル-5,6-ジアミノ-1,2,3,4-テトラヒドロピリミジン-2,4-ジオン5,6-ジアミノ-1,3-ジメチルピリミジン-2,4(1H,3H)-ジオン5,6-ジアミノ-1,3-ジメチル-1,2,3,4-テトラヒドロピリミジン-2,4-ジオンNSC 154932,4(1H,3H)Doxofylline Impurity 19Theophylline Impurities 1

5,6-Diamino-1,3-dimethylpyrimidine-2,4(1H,3H)-dione5,6-DIAMINO-1,3-DIMETHYL URACIL5,6-diamino-1,3-dimethylpyrimidine-2,4-dioneMFCD000065511,3-dimethyl-5,6-diaminouracil5,6-diamino-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione5,6-Diamino-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione4,5-Diamino-1,3-dimethylpyrimidine-2,6-dione

データベース識別子

CAS: 5440-00-6
PubChem CID: 79501
DTXSID: DTXSID8063886
UNII: PBG0JXV865
EC Number: 226-621-9
Nikkaji: J210.475J

物性

構造計算による物性

XLogP: -0.5
極性表面積: 92.7 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 0
重原子数: 12
形式電荷: 0
複雑度: 283

物理化学的性質

融点: 210 · 210-214 °C (dec.)(lit.)
沸点: 243.6 · 243.6±50.0℃ (760 Torr)
比重(密度): 1.35 · 1.350±0.06 g/cm3 (20 ºC 760 Torr)
闪点: 101.1 · 101.1±30.1℃
貯蔵温度: 2 · 2-30°C
溶解性: DMSO、メタノール
外見: 個体
酸解離定数(Pka): 4.42 · 4.42±0.70(Predicted)
色: ペールブラウン
BRN: 157451 · 157451
InChI: 1S/C6H10N4O2.H2O/c1-9-4(8)3(7)5(11)10(2)6(9)12;/h7-8H2,1-2H3;1H2
InChIKey: FNLDCZCNGSQKIC-UHFFFAOYSA-N
SMILES: O.CN1C(N)=C(N)C(=O)N(C)C1=O
EPAの化学物質情報: 2 · 2,4(1H,3H)-Pyrimidinedione, 5,6-diamino-1,3-dimethyl- (5440-00-6)

化学的性質

化学的特性Pale Brown Solid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

安全データ

F: 10-34
wgk: 3
tsca: TSCA listed
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing Information2,4(1H,3H)-Pyrimidinedione, 5,6-diamino-1,3-dimethyl-: ACTIVE

応用分野 · 1 件

使用5,6-Diamino-1,3-dimethyluracil hydrate can be used as reactant involved in the synthesis of biologically active molecules including: 1H-Imidazol-1-yl substituted 8-phenylxanthines for use as adenosine receptor ligands ; Pyrimidinyl purinediones via cyclocondensation ; Theophylline derivatives as adenosine receptor antagonists ; Pteridine analogs for use as monoamine oxidase B and nitric oxide synthase inhibitors ; Fused tricyclic xanthines and Cadmium uraciliminoethylpyridine complexes for use as antiproliferatives against C6 glioma cells6.

調製方法

純化方法It recrystallises from EtOH. The hydrochloride has m 310o (from MeOH), and the perchlorate has m 246-248o. [UV: Bredereck et al. Chem Ber 92 583 1959, Taylor et al. J Am Chem Soc 77 2243 1955, Beilstein 25 III/IV 4133.]