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CAS 25456-04-6 METHYL 9,10-DIBROMOSTEARATE molecular structure lightbox
CAS RN: 25456-04-6

METHYL 9,10-DIBROMOSTEARATE

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260512 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS25456-04-6
  • Purity/Analytical Methods: >99.0%
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25456-04-6 / methyl 9,10-dibromooctadecanoate

Standard CAS: 25456-04-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
25456-04-6
Multi CAS
No
Molecular Formula
C19H36Br2O2
Molecular Weight
456.300000
Exact Mass
456.106160
SMILES
CCCCCCCCC(C(CCCCCCCC(=O)OC)Br)Br
InChI
InChI=1S/C19H36Br2O2/c1-3-4-5-6-8-11-14-17(20)18(21)15-12-9-7-10-13-16-19(22)23-2/h17-18H,3-16H2,1-2H3
InChIKey
QNMTXFWVHQDSNR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.95
Rotatable bonds
16
H-bond acceptors
2
Molar refractivity
107.76
TPSA
26.3

LogP / Solubility

WLOGP
7.17
MLOGP
6.34
XLogP3
8.4
Consensus LogP
7.3
Log S (ESOL)
-6.13
Class (ESOL)
Insoluble
Log S (Ali)
-8.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.5
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.41

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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