CAS RN: 100462-73-5
diethyl 7-bromoheptylphosphonate
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.20260123 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS100462-73-5
- Purity/Analytical Methods: >99.0%
100462-73-5 / 1-bromo-7-diethoxyphosphorylheptane
diethyl 7-bromoheptylphosphonate | DIETHYL7-BROMOHEPTYLPHOSPHONATE | 1-bromo-7-diethoxyphosphorylheptane
Basic Information
CAS
100462-73-5
Multi CAS
No
Molecular Formula
C11H24BrO3P
Molecular Weight
315.180000
Exact Mass
314.064640
SMILES
CCOP(=O)(CCCCCCCBr)OCC
InChI
InChI=1S/C11H24BrO3P/c1-3-14-16(13,15-4-2)11-9-7-5-6-8-10-12/h3-11H2,1-2H3
InChIKey
RWOSPHWPPFSFDO-UHFFFAOYSA-N
Synonyms
diethyl 7-bromoheptylphosphonate
DIETHYL7-BROMOHEPTYLPHOSPHONATE
1-bromo-7-diethoxyphosphorylheptane
C11H24BrO3P
orb1989293
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
1
Rotatable bonds
11
H-bond acceptors
3
Molar refractivity
72.6
TPSA
35.53
LogP / Solubility
WLOGP
4.6
MLOGP
4.06
XLogP3
2.9
Consensus LogP
3.85
Log S (ESOL)
-3.96
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.46
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.84
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)
-1.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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