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LY1

CAT: 0607-BA2296-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-BA2296-10Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2883813-32-7
Form
A solid
Molecular Formula
C20H19ClN4O3S
Molecular Weight
430.91
Shipping Conditions
Blue ice
Storage Conditions
4°C, protect from light.

Chemical Information

2,2-Dioxo-5-(2-piperazin-1-ylanilino)-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one;hydrochloride
CAS Number2883813-32-7
PubChem CID166642379
IUPAC Name2,2-dioxo-5-(2-piperazin-1-ylanilino)-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one;hydrochloride
Molecular FormulaC20H19ClN4O3S
Molecular Weight430.9
Topological Polar Surface Area99.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count29
Formal Charge0
Complexity810
SMILES
C1CN(CCN1)C2=CC=CC=C2NC3=CC(=O)C4=C5C3=NS(=O)(=O)C5=CC=C4.Cl
InChI
InChI=1S/C20H18N4O3S.ClH/c25-17-12-15(20-19-13(17)4-3-7-18(19)28(26,27)23-20)22-14-5-1-2-6-16(14)24-10-8-21-9-11-24;/h1-7,12,21-22H,8-11H2;1H
InChIKey
RVXKOLGQSWIVHC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,2-Dioxo-5-(2-piperazin-1-ylanilino)-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one;hydrochloride
CAS: 2883813-32-7
CID: 166642379
Formula: C20H19ClN4O3S
MW: 430.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight430.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass430.0866393
Monoisotopic Mass430.0866393
Topological Polar Surface Area99.3 Ų
Heavy Atom Count29
Formal Charge0
Complexity810
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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