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

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

CAS No:
1143-30-2
Formula:
C11H16N4O2
Chemical Name:
1-Butyl-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione
Synonyms:
1H-Purine-2,6-dione,1-butyl-3,7-dihydro-3,7-dimethyl-;Theobromine,1-butyl-;1-Butyl-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione;1-n-Butyl-3,7-dimethylxanthine;1-Butyl-3,7-dimethylxanthine;NSC 3111;102821-89-6

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

Molecular Weight：

236.275

Exact Mass：

236.27

UNII：

AMU665LKFR

NSC Number：

3111

DSSTox ID：

DTXSID60150691

Characteristics

PSA：

58.4

XLogP3：

1.2

Density：

1.1670 (rough estimate)

Melting Point：

108 °C

Boiling Point：

378.74°C (rough estimate)

Refractive Index：

1.6081 (estimate)

Water Solubility：

0.02 M

Computed Properties

Molecular Weight:236.27
XLogP3:1.2
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:3
Exact Mass:236.12732577
Monoisotopic Mass:236.12732577
Topological Polar Surface Area:58.4
Heavy Atom Count:17
Complexity:333
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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

Basic Attributes
Characteristics
Computed Properties

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

SDS

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