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CAS 648898-32-2 1,1,1-Tris(2-bromoisobutyryloxymethyl)ethane molecular structure lightbox
CAS RN: 648898-32-2

1,1,1-Tris(2-bromoisobutyryloxymethyl)ethane

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3 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260417 100mg Out of stock Inquiry
Batchno.20250219 1g Out of stock Inquiry
Batchno.20250603 250mg Out of stock Inquiry
  • Product code: starshine_CAS648898-32-2
  • Purity/Analytical Methods: >99.0%
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648898-32-2 / [3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropyl] 2-bromo-2-methylpropanoate

Standard CAS: 648898-32-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
648898-32-2
Multi CAS
Yes
Molecular Formula
C17H27BR3O6
Molecular Weight
567.100000
Exact Mass
565.933730
InChI
InChI=1S/C17H27Br3O6/c1-14(2,18)11(21)24-8-17(7,9-25-12(22)15(3,4)19)10-26-13(23)16(5,6)20/h8-10H2,1-7H3
InChIKey
VLRDGSDXAISNJF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Fraction Csp3
0.82
Rotatable bonds
9
H-bond acceptors
6
Molar refractivity
110
TPSA
78.9

LogP / Solubility

WLOGP
4.14
MLOGP
3.69
XLogP3
4.7
Consensus LogP
4.18
Log S (ESOL)
-5.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.86
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
Yes
Log Kp (skin permeation)
-3.24

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
2.5

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