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Sivopixant

CAT: 0607-BA6860-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0607-BA6860-1Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2414285-40-6
Form
A solid
Molecular Formula
C25H22ClN5O5
Molecular Weight
507.93
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

Sivopixant
CAS Number2414285-40-6
PubChem CID117752163
IUPAC Name(2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid
Molecular FormulaC25H22ClN5O5
Molecular Weight507.9
XLogP3.8
Topological Polar Surface Area124
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count36
Formal Charge0
Complexity826
SMILES
C[C@@H](CN1C(=O)N=C(N(C1=O)CC2=CC=C(C=C2)Cl)NC3=CC=C(C=C3)OC4=CC=CC=N4)C(=O)O
InChI
InChI=1S/C25H22ClN5O5/c1-16(22(32)33)14-31-24(34)29-23(30(25(31)35)15-17-5-7-18(26)8-6-17)28-19-9-11-20(12-10-19)36-21-4-2-3-13-27-21/h2-13,16H,14-15H2,1H3,(H,32,33)(H,28,29,34)/t16-/m0/s1
InChIKey
SKZQFKBIJUXXCG-INIZCTEOSA-N
Chemical Structure
2D Structure
2D structure of Sivopixant
CAS: 2414285-40-6
CID: 117752163
Formula: C25H22ClN5O5
MW: 507.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight507.9
XLogP33.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass507.1309465
Monoisotopic Mass507.1309465
Topological Polar Surface Area124 Ų
Heavy Atom Count36
Formal Charge0
Complexity826
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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