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Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: >97%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1402411-90-8 / 1-azido-2-[2-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethane
Basic Information
CAS
1402411-90-8
Multi CAS
No
Molecular Formula
C12H24BrN3O5
Molecular Weight
370.240000
Exact Mass
369.089930
SMILES
C(COCCOCCOCCOCCOCCBr)N=[N+]=[N-]
InChI
InChI=1S/C12H24BrN3O5/c13-1-3-17-5-7-19-9-11-21-12-10-20-8-6-18-4-2-15-16-14/h1-12H2
InChIKey
KTOVCBYDDDWFOX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Fraction Csp3
1
Rotatable bonds
17
H-bond acceptors
6
Molar refractivity
81.9
TPSA
94.91
LogP / Solubility
WLOGP
1.77
MLOGP
1.58
XLogP3
1.2
Consensus LogP
1.52
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-5.58
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)
-3.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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