Cytembena

CAT: 0127-BUP07971-04Size: 50 mgDry Ice: NoHazardous: No

1 / 1

CAT#:0127-BUP07971-04Size:50 mg

Selected

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

Quick Request Actions

CAS Number

21739-91-3

Purity

=98%

Smiles

COC1=CC=C(C(/C(Br)=C\C([O-])=O)=O)C=C1.[Na+]

Chemical Information

Sodium Bromebrate

Cytembena can cause cancer according to The National Toxicology Program.

CAS Number	21739-91-3
PubChem CID	23665583
IUPAC Name	sodium (E)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoate
Molecular Formula	C11H8BrNaO4
Molecular Weight	307.07
Topological Polar Surface Area	66.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	17
Formal Charge	0
Complexity	309

SMILES

COC1=CC=C(C=C1)C(=O)/C(=C\C(=O)[O-])/Br.[Na+]

InChI

InChI=1S/C11H9BrO4.Na/c1-16-8-4-2-7(3-5-8)11(15)9(12)6-10(13)14;/h2-6H,1H3,(H,13,14);/q;+1/p-1/b9-6+;

InChIKey

DVDCIQWIGOVWEX-MLBSPLJJSA-M

Chemical Structure

2D Structure

CAS: 21739-91-3

CID: 23665583

Formula: C11H8BrNaO4

MW: 307.07

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	307.07
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	305.95037
Monoisotopic Mass	305.95037
Topological Polar Surface Area	66.4 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	309
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

Catalog	Name
BA4058-5	Cytembena