KUS121

CAT: 0127-BUP23843-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP23843-01Size:1 mg

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CAS Number

1357164-52-3

Purity

≥95%

Smiles

[Na].Cc1cc (F) ccc1-c1ccc (cn1) N=Nc1cc (c2ccccc2c1N) S (O) (=O) =O |w:16.17|

Chemical Information

4-Amino-3-[2-[6-(4-fluoro-2-methylphenyl)-3-pyridinyl]diazenyl]-1-naphthalenesulfonic acid, monosodium salt

CAS Number	1357164-52-3
PubChem CID	56955396
IUPAC Name	sodium 4-amino-3-[[6-(4-fluoro-2-methylphenyl)-3-pyridinyl]diazenyl]naphthalene-1-sulfonate
Molecular Formula	C22H16FN4NaO3S
Molecular Weight	458.4
Topological Polar Surface Area	129
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Heavy Atom Count	32
Formal Charge	0
Complexity	752

SMILES

CC1=C(C=CC(=C1)F)C2=NC=C(C=C2)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)[O-])N.[Na+]

InChI

InChI=1S/C22H17FN4O3S.Na/c1-13-10-14(23)6-8-16(13)19-9-7-15(12-25-19)26-27-20-11-21(31(28,29)30)17-4-2-3-5-18(17)22(20)24;/h2-12H,24H2,1H3,(H,28,29,30);/q;+1/p-1

InChIKey

OEEZHMGRDYLKGJ-UHFFFAOYSA-M

Chemical Structure

2D Structure

CAS: 1357164-52-3

CID: 56955396

Formula: C22H16FN4NaO3S

MW: 458.4

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	458.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Exact Mass	458.08248400
Monoisotopic Mass	458.08248400
Topological Polar Surface Area	129 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	752
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	2
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
GTR19211888-01	KUS121

KUS121

Chemical Information

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