1,3-dimethyl-7-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

HCID 847168
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基本情報

CAS
27760-74-3
標準SMILES
CCCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIKey
HGFWMGARSDHJFP-UHFFFAOYSA-N
分子式
C10H14N4O2
平均分子量
222.24 g/mol
単同位体質量
222.11167569

名称と識別子

優先名称
1,3-dimethyl-7-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
IUPAC
1,3-dimethyl-7-propylpurine-2,6-dione

名称と別名

1,3-dimethyl-7-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dioneRefChem:414674978-673-327760-74-3Theophylline, n-propyl derivative7-propyltheophyllineCHEMBL264551,3-dimethyl-7-propyl-3,7-dihydro-1H-purine-2,6-dione3,7-Dihydro-1,3-dimethyl-7-propyl-1H-purine-2,6-dione1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-propyl-1,3-dimethyl-7-propyl-1H-purine-2,6(3H,7H)-dione1,3-dimethyl-7-propyl-purine-2,6-dione
名称をさらに表示
1,3-dimethyl-7-propylpurine-2,6-dione1,3-Dimethyl-7-propyl-3,7-dihydro-purine-2,6-dione1,3-dimethyl-7-propylxanthineF3259-0260SCHEMBL8443037SCHEMBL15453295DTXSID20357200HMS1682I09

データベース識別子

CAS
27760-74-3
PubChem CID
847168
DTXSID
DTXSID20357200
ChEMBL
CHEMBL26455
EC Number
978-673-3
Nikkaji
J401.151A

物性

構造計算による物性

XLogP
0.4
極性表面積
58.4 Ų
水素結合供与体数
0
水素結合受容体数
3
回転可能結合数
2
重原子数
16

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): 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)

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%)

関連反応

2 件
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