YHO-13351

CAT: 0607-BA6561-10Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0607-BA6561-10Size:10 mg

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CAS Number

1346753-00-1

Form

A solid

Molecular Formula

C27H37N3O7S2

Molecular Weight

579.73

Shipping Conditions

Blue ice

Storage Conditions

Tightly sealed and desiccated at 4°C.

Chemical Information

CID 53344604

CAS Number	1346753-00-1
PubChem CID	53344604
IUPAC Name	[1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-(diethylamino)acetate;methanesulfonic acid
Molecular Formula	C27H37N3O7S2
Molecular Weight	579.7
Topological Polar Surface Area	166
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	11
Heavy Atom Count	39
Formal Charge	0
Complexity	819

SMILES

CCN(CC)CC(=O)OC1CCN(CC1)C2=CC=C(S2)/C=C(\C#N)/C3=CC(=C(C=C3)OC)OC.CS(=O)(=O)O

InChI

InChI=1S/C26H33N3O4S.CH4O3S/c1-5-28(6-2)18-26(30)33-21-11-13-29(14-12-21)25-10-8-22(34-25)15-20(17-27)19-7-9-23(31-3)24(16-19)32-4;1-5(2,3)4/h7-10,15-16,21H,5-6,11-14,18H2,1-4H3;1H3,(H,2,3,4)/b20-15+;

InChIKey

XOEIHKAPFXUACW-QMGGKDRNSA-N

Chemical Structure

2D Structure

CAS: 1346753-00-1

CID: 53344604

Formula: C27H37N3O7S2

MW: 579.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	579.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	11
Exact Mass	579.20729287
Monoisotopic Mass	579.20729287
Topological Polar Surface Area	166 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	819
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

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BA6556-10	YHO-13177
BA6556-5	YHO-13177
BA6556-25	YHO-13177
BA6556-50	YHO-13177
BA6556-100	YHO-13177
BA6556-5.1	YHO-13177

Alternative Products

Catalog	Name
462433	YHO-13351
MLB28864-01	YHO-13351 free base
HY-12758A-01	YHO-13351 (free base)
A21568-1	YHO-13351 free base 1mg
A21568-50	YHO-13351 free base 50mg
A21568-25	YHO-13351 free base 25mg
A21568-500	YHO-13351 free base 500mg
A21568-100	YHO-13351 free base 100mg
A21568-10	YHO-13351 free base 10mg
A21568-5	YHO-13351 free base 5mg

YHO-13351

Chemical Information

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