CAS RN: 100462-72-4
diethyl (6-bromohexanyl)phosphonate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251117 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS100462-72-4
- Purity/Analytical Methods: >99.0%
100462-72-4 / 1-bromo-6-diethoxyphosphorylhexane
diethyl (6-bromohexyl)phosphonate | diethyl 6-bromohexylphosphonate | Diethyl-6-bromohexylphosphonate
Basic Information
CAS
100462-72-4
Multi CAS
No
Molecular Formula
C10H22BrO3P
Molecular Weight
301.160000
Exact Mass
300.048990
SMILES
CCOP(=O)(CCCCCCBr)OCC
InChI
InChI=1S/C10H22BrO3P/c1-3-13-15(12,14-4-2)10-8-6-5-7-9-11/h3-10H2,1-2H3
InChIKey
HIQKURBMYMZOMF-UHFFFAOYSA-N
Synonyms
diethyl (6-bromohexyl)phosphonate
diethyl 6-bromohexylphosphonate
Diethyl-6-bromohexylphosphonate
1-bromo-6-diethoxyphosphorylhexane
MFCD00135788
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
1
Rotatable bonds
10
H-bond acceptors
3
Molar refractivity
67.99
TPSA
35.53
LogP / Solubility
WLOGP
4.21
MLOGP
3.72
XLogP3
2.4
Consensus LogP
3.44
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.31
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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