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7-(2-Bromoethyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione

7-(2-Bromoethyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione structure

CAS No:
23146-05-6
Formula:
C9H11BrN4O2
Chemical Name:
7-(2-Bromoethyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
Synonyms:
1H-Purine-2,6-dione,7-(2-bromoethyl)-3,7-dihydro-1,3-dimethyl-;Theophylline,7-(2-bromoethyl)-;7-(2-Bromoethyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione;7-β-Bromoethyltheophylline;7-(2-Bromoethyl)theophylline;7-(2-Bromoethyl)-1,3-dimethylxanthine

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7-(2-Bromoethyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione Basic Attributes

Molecular Weight：

287.11324

Exact Mass：

287.11

EC Number：

245-454-2

DSSTox ID：

DTXSID40177725

HScode：

2933990090

Characteristics

PSA：

58.4

XLogP3：

0.85

Density：

1.8±0.1 g/cm3

Melting Point：

144-144.5 °C @ Solvent: Ligroine

Boiling Point：

472.4±51.0 °C at 760 mmHg

Flash Point：

239.5±30.4 °C

Refractive Index：

1.696

Vapor Pressure：

4.28E-09mmHg at 25°C

Safety Information

Precautionary statement(s)：

P261, P264, P270, P285, P301+P312, P304+P341, P330, P342+P311, P501

Hazard Statements：

H302

GHS Classification：

|Danger|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P285, P301+P312, P304+P341, P330, P342+P311, and P501|Aggregated GHS information provided by 5 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Computed Properties

Molecular Weight:287.11
XLogP3:0.2
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:286.00654
Monoisotopic Mass:286.00654
Topological Polar Surface Area:58.4
Heavy Atom Count:16
Complexity:325
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of 7-(2-Bromoethyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione

Basic Attributes
Characteristics
Safety Information
Computed Properties

7-(2-Bromoethyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione

SDS

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