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CAS 1392500-07-0 2-Azido-1,3-bis[(2,2-dimethyl-1,3-dioxan-5-yl)oxy]propane molecular structure lightbox
CAS RN: 1392500-07-0

2-Azido-1,3-bis[(2,2-dimethyl-1,3-dioxan-5-yl)oxy]propane

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Batch No.PackageAvailabilityInquiry
Batchno.20250228 25mg In stock Inquiry
  • Product code: ICTA2474
  • Purity/Analytical Methods: >95.0%(HPLC)
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1392500-07-0 / 5-[2-azido-3-[(2,2-dimethyl-1,3-dioxan-5-yl)oxy]propoxy]-2,2-dimethyl-1,3-dioxane

Standard CAS: 1392500-07-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1392500-07-0
Multi CAS
No
Molecular Formula
C15H27N3O6
Molecular Weight
345.390000
Exact Mass
345.189986
SMILES
CC1(OCC(CO1)OCC(COC2COC(OC2)(C)C)N=[N+]=[N-])C
InChI
InChI=1S/C15H27N3O6/c1-14(2)21-7-12(8-22-14)19-5-11(17-18-16)6-20-13-9-23-15(3,4)24-10-13/h11-13H,5-10H2,1-4H3
InChIKey
ZFDVYWOIFHYEAO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Fraction Csp3
1
Rotatable bonds
7
H-bond acceptors
7
Molar refractivity
84.38
TPSA
104.14

LogP / Solubility

WLOGP
2
MLOGP
1.78
XLogP3
1.4
Consensus LogP
1.73
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.84
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.41
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.41

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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