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CAS 1246819-22-6 N-Nitroso Desloratadine molecular structure lightbox
CAS RN: 1246819-22-6

N-Nitroso Desloratadine

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260105 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1246819-22-6
  • Purity/Analytical Methods: >99.0%
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1246819-22-6 / 13-chloro-2-(1-nitrosopiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

Standard CAS: 1246819-22-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1246819-22-6
Multi CAS
No
Molecular Formula
C19H18ClN3O
Molecular Weight
339.800000
Exact Mass
339.113840
SMILES
C1CC2=C(C=CC(=C2)Cl)C(=C3CCN(CC3)N=O)C4=C1C=CC=N4
InChI
InChI=1S/C19H18ClN3O/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-21-19(14)18(17)13-7-10-23(22-24)11-8-13/h1-2,5-6,9,12H,3-4,7-8,10-11H2
InChIKey
BLGRQBLVAJWKOT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
95.72
TPSA
45.56

LogP / Solubility

WLOGP
4.41
MLOGP
3.9
XLogP3
4.9
Consensus LogP
4.4
Log S (ESOL)
-5.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.65
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.66

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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