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CAS 39095-41-5 1,8-dibromo-octane-2,7-dione molecular structure lightbox
CAS RN: 39095-41-5

1,8-dibromo-octane-2,7-dione

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250516 50mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS39095-41-5
  • Purity/Analytical Methods: >99.0%
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39095-41-5 / 1,8-dibromooctane-2,7-dione

Standard CAS: 39095-41-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
39095-41-5
Multi CAS
No
Molecular Formula
C8H12BR2O2
Molecular Weight
299.990000
Exact Mass
299.918360
InChI
InChI=1S/C8H12Br2O2/c9-5-7(11)3-1-2-4-8(12)6-10/h1-6H2
InChIKey
NXDJDGKPCRSDAD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.75
Rotatable bonds
7
H-bond acceptors
2
Molar refractivity
56.07
TPSA
34.14

LogP / Solubility

WLOGP
2.47
MLOGP
2.19
XLogP3
1.8
Consensus LogP
2.15
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.81
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.5
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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