3,7-ジヒドロ-1-メチル-1H-プリン-2,6-ジオン

1-Methylxanthine

HCID 80220CAS 6136-37-4
部分構造検索類似構造を探す

基本情報

標準SMILES
Cn1c(=O)[nH]c2nc[nH]c2c1=O
InChIKey
MVOYJPOZRLFTCP-UHFFFAOYSA-N
分子式
C6H6N4O2
平均分子量
166.14 g/mol
単同位体質量
166.04907543

概要

1-methyl-7H-xanthine is a 1-methylxanthine tautomer where the imidazole proton is located at the 7-position. It has a role as a mouse metabolite. It is functionally related to a 7H-xanthine.

名称と識別子

優先名称
1-Methylxanthine
IUPAC
1-methyl-3,7-dihydropurine-2,6-dione
現地名
3,7-ジヒドロ-1-メチル-1H-プリン-2,6-ジオン
英語名
1-METHYLXANTHINE
分子式
C6H6N4O2
分子量
166.14

名称と別名

1-Methylxanthine6136-37-4Xanthine, 1-methyl-1-methyl-3,7-dihydropurine-2,6-dione1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-7EE8WCA32U1-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dioneDTXSID30210271RefChem:907715CHEBI:68443DTXCID30132762228-108-5
名称をさらに表示
1-メチルキサンチン1-メチル-7H-プリン-2,6(1H,3H)-ジオン1-メチル-3,7-ジヒドロ-1H-プリン-2,6-ジオン3,7-ジヒドロ-1-メチル-1H-プリン-2,6-ジオン1-メチル-2,3,6,7-テトラヒドロ-1H-プリン-2,6-ジオンMETHYLXANTHINES1-methyl-xanthin1-Methyl Xanthine 11-Methylxanthine>1-methyl-7H-xanthine1-Methylxanthine ,98%
1-Methyl-1H-purine-2,6(3H,7H)-dione1-Methyl-3,7-dihydro-purine-2,6-dione1-methyl xanthineTheophylline Impurity 22,6-Dihydroxy-1-methylpurineMFCD000055611-Methyl-3,7-dihydro-1H-purine-2,6-dione1-methyl-7H-xanthine

データベース識別子

CAS
6136-37-4
PubChem CID
80220
DTXSID
DTXSID30210271
ChEMBL
CHEMBL1250
ChEBI
CHEBI:68444
UNII
7EE8WCA32U
EC Number
228-108-5
Nikkaji
J2.241A、J492.512B

物性

構造計算による物性

XLogP
-0.3
極性表面積
78.1 Ų
水素結合供与体数
2
水素結合受容体数
3
回転可能結合数
0
重原子数
12

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Purines
DrugsPharmaceuticals -> Metabolite of Caffeine, Theophylline
LogP-0.27
Solubility>24.9 [ug/mL] (The mean of the results at pH 7.4)
Physical Description · 2 件

Light yellow powder; [Aldrich MSDS]

Solid

Collision Cross Section124.23 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

物理化学的性質

融点
300 °C · ≥300 °C
比重(密度)
1.539 · 1.539±0.06 g/cm3(Predicted)
貯蔵温度
Sealed in dry,Room Temperature
溶解性
水性ベース（わずかに）、DMSO（わずかに）
外見
個体
酸解離定数(Pka)
1 · pK1:7.70;pK2:12.0 (25°C)

化学的性質

化学的特性Faint Yellow Solid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

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)

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.

危険有害性情報

Hazards SummaryMay cause irritation; Targets nerves, heart, and kidney; [Aldrich MSDS] See 1,7-Dimethylxanthine. See Caffeine which is 1,3,7-Trimethylxanthine.
Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)

安全データ

wgk
3
rtecs
ZD8575000
hs_code
29335990
risk_code
26/27/28
hazard_code
T+
safety_code
22-24/25

化学と産業

薬理情報

Metabolism/Metabolites1-Methylxanthine is a known human metabolite of paraxanthine and theophylline.
Tissue LocationsKidney
Cellular LocationsCytoplasm
Metabolite PathwaysCaffeine Metabolism

用途と製造

UsesCaffeine metabolite found in urine; [ChemIDplus]

応用分野

使用A metabolite of Theophylline.

調製方法

純化方法Crystallise it from water. It has UV: at 266nm (pH 2.08), 242.5 and max 276nm (pH 9). [Beilstein 26 II 263, 26 III/IV 2329.]

上流・下流製品情報

サプライヤー50 社

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
南通飞宇生物科技有限公司0513-68819626 15152877458 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
广州佳途科技股份有限公司81960175 18933936954 · [email protected]

補足説明

定義ChEBI: A 1-methylxanthine tautomer where the imidazole proton is located at the 7-position.

関連反応

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関連ノート

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