Disperse blue 3

CAT: 0024-sc-214918Size: 1 gDry Ice: NoHazardous: No

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CAT#:0024-sc-214918Size:1 g

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CAS Number

2475-46-9

Chemical Information

C.I. Disperse Blue 3

Dye; structure in first source

CAS Number	2475-46-9
PubChem CID	17191
IUPAC Name	1-(2-hydroxyethylamino)-4-(methylamino)anthracene-9,10-dione
Molecular Formula	C17H16N2O3
Molecular Weight	296.32
XLogP	3.3
Topological Polar Surface Area	78.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	22
Formal Charge	0
Complexity	440

SMILES

CNC1=C2C(=C(C=C1)NCCO)C(=O)C3=CC=CC=C3C2=O

InChI

InChI=1S/C17H16N2O3/c1-18-12-6-7-13(19-8-9-20)15-14(12)16(21)10-4-2-3-5-11(10)17(15)22/h2-7,18-20H,8-9H2,1H3

InChIKey

NLXFWUZKOOWWFD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2475-46-9

CID: 17191

Formula: C17H16N2O3

MW: 296.32

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	296.32
XLogP3	3.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	296.11609238
Monoisotopic Mass	296.11609238
Topological Polar Surface Area	78.4 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	440
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
sc-214917A	Disperse Blue 14
sc-497251	Disperse Blue 102
sc-357342	Disperse Blue 60
sc-497250	Disperse Blue 106
sc-214916	Disperse Blue 1
sc-493237	Disperse Blue 359
sc-214917	Disperse Blue 14
sc-497250A	Disperse Blue 106
sc-497249B	Disperse Polyester Dark Blue
sc-497249C	Disperse Polyester Dark Blue