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Isobutyrylshikonin

Isobutyrylshikonin structure

CAS No:
52438-12-7
Formula:
C20H22O6
Chemical Name:
Isobutyrylshikonin
Synonyms:
Propanoic acid,2-methyl-,(1R)-1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-penten-1-yl ester;Propanoic acid,2-methyl-,1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-pentenyl ester,(R)-;Propanoic acid,2-methyl-,(1R)-1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-pentenyl ester;Isobutyrylshikonin;Isobutyroylshikonin;Isobutylshikonin
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Isobutyrylshikonin Basic Attributes

Molecular Weight：

358.39

Exact Mass：

358.39

EC Number：

932-567-3

NSC Number：

110264

Characteristics

PSA：

100.90000

XLogP3：

3.32730

Density：

1.269±0.06 g/cm3

Melting Point：

88 °C

Boiling Point：

561.9±50.0 °C(Predicted)

PKA：

7.05±0.20

Computed Properties

Molecular Weight:358.4
XLogP3:4.6
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:6
Exact Mass:358.14163842
Monoisotopic Mass:358.14163842
Topological Polar Surface Area:101
Heavy Atom Count:26
Complexity:641
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes