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1-Ethyl-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione

1-Ethyl-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione structure

CAS No:
39832-36-5
Formula:
C9H12N4O2
Chemical Name:
1-Ethyl-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione
Synonyms:
1H-Purine-2,6-dione,1-ethyl-3,7-dihydro-3,7-dimethyl-;Theobromine,1-ethyl-;1-Ethyl-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione;1-Ethyltheobromine;1-Ethyl-3,7-dimethylxanthine;NSC 515486;1-Ethyl-3,7-dimethylpurine-2,6-dione

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1-Ethyl-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione Basic Attributes

Molecular Weight：

208.221

Exact Mass：

208.22

UNII：

9T24XXI18T

NSC Number：

515486

DSSTox ID：

DTXSID40192897

Characteristics

PSA：

58.4

XLogP3：

0.3

Density：

1.2480 (rough estimate)

Melting Point：

164 °C

Boiling Point：

347.41°C (rough estimate)

Flash Point：

208.4ºC

Refractive Index：

1.656

Water Solubility：

39.77g/L(30 ºC)

Computed Properties

Molecular Weight:208.22
XLogP3:0.3
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:208.09602564
Monoisotopic Mass:208.09602564
Topological Polar Surface Area:58.4
Heavy Atom Count:15
Complexity:307
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of 1-Ethyl-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione

Basic Attributes
Characteristics
Computed Properties

1-Ethyl-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione

SDS

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