Deoxyshikonin

CAT: 0607-BA1246-5.1Size: 1 mL (10 mM in DMSO)Dry Ice: NoHazardous: No

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CAT#:0607-BA1246-5.1Size:1 mL (10 mM in DMSO)

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

43043-74-9

Form

A solid

Molecular Formula

C16H16O4

Molecular Weight

272.30

Shipping Conditions

Blue ice

Storage Conditions

4°C, protect from light.

Chemical Information

Deoxyshikonin

Deoxyshikonin is a hydroxy-1,4-naphthoquinone.

CAS Number	43043-74-9
PubChem CID	98914
IUPAC Name	5,8-dihydroxy-2-(4-methylpent-3-enyl)naphthalene-1,4-dione
Molecular Formula	C16H16O4
Molecular Weight	272.29
XLogP	4.1
Topological Polar Surface Area	74.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	20
Formal Charge	0
Complexity	471

SMILES

CC(=CCCC1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)C

InChI

InChI=1S/C16H16O4/c1-9(2)4-3-5-10-8-13(19)14-11(17)6-7-12(18)15(14)16(10)20/h4,6-8,17-18H,3,5H2,1-2H3

InChIKey

VOMDIEGPEURZJO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 43043-74-9

CID: 98914

Formula: C16H16O4

MW: 272.29

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	272.29
XLogP3	4.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	272.10485899
Monoisotopic Mass	272.10485899
Topological Polar Surface Area	74.6 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	471
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
HY-N2187-01	Deoxyshikonin
371360	Deoxyshikonin discontinued