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CAS 51263-40-2 2-BroMo-3-Methylbutenoic Acid Methyl Ester molecular structure lightbox
CAS RN: 51263-40-2

2-BroMo-3-Methylbutenoic Acid Methyl Ester

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250716 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS51263-40-2
  • Purity/Analytical Methods: >99.0%
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51263-40-2 / methyl 2-bromo-3-methylbut-2-enoate

Standard CAS: 51263-40-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
51263-40-2
Multi CAS
No
Molecular Formula
C6H9BRO2
Molecular Weight
193.040000
Exact Mass
191.978590
InChI
InChI=1S/C6H9BrO2/c1-4(2)5(7)6(8)9-3/h1-3H3
InChIKey
GRFXWQHNWFFNKW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
39.32
TPSA
26.3

LogP / Solubility

WLOGP
1.85
MLOGP
1.63
XLogP3
2.5
Consensus LogP
1.99
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.48
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.57
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)
-2.59

Drug-likeness / Medicinal Chemistry

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

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