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CAS 914224-26-3 2-bromo-4-(tert-butoxy)-4-oxobutanoic acid molecular structure lightbox
CAS RN: 914224-26-3

2-bromo-4-(tert-butoxy)-4-oxobutanoic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260602 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS914224-26-3
  • Purity/Analytical Methods: >99.0%
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914224-26-3 / 2-bromo-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

Standard CAS: 914224-26-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
914224-26-3
Multi CAS
Yes
Molecular Formula
C8H13BRO4
Molecular Weight
253.090000
Exact Mass
251.999720
InChI
InChI=1S/C8H13BrO4/c1-8(2,3)13-6(10)4-5(9)7(11)12/h5H,4H2,1-3H3,(H,11,12)
InChIKey
DRYUSTNSODJZDB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.75
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
50.81
TPSA
63.6

LogP / Solubility

WLOGP
1.57
MLOGP
1.38
XLogP3
1.4
Consensus LogP
1.45
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.97
Class (SILICOS-IT)
Moderately 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)
-3.15

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
2

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