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CAS 124939-70-4 diethyl 8-bromooctylphosphonate molecular structure lightbox
CAS RN: 124939-70-4

diethyl 8-bromooctylphosphonate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260114 100mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS124939-70-4
  • Purity/Analytical Methods: >99.0%
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124939-70-4 / 1-bromo-8-diethoxyphosphoryloctane

Standard CAS: 124939-70-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
124939-70-4
Multi CAS
No
Molecular Formula
C12H26BrO3P
Molecular Weight
329.210000
Exact Mass
328.080290
SMILES
CCOP(=O)(CCCCCCCCBr)OCC
InChI
InChI=1S/C12H26BrO3P/c1-3-15-17(14,16-4-2)12-10-8-6-5-7-9-11-13/h3-12H2,1-2H3
InChIKey
LNGGCNSGPCMBBI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
1
Rotatable bonds
12
H-bond acceptors
3
Molar refractivity
77.22
TPSA
35.53

LogP / Solubility

WLOGP
4.99
MLOGP
4.4
XLogP3
3.5
Consensus LogP
4.3
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.86
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.38
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)
-1.19

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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