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CAS 26330-51-8 Methyl 2-bromo-3-methylbutanoate molecular structure lightbox
CAS RN: 26330-51-8

Methyl 2-bromo-3-methylbutanoate

  • Product code: SSC-123728
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 26330-51-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Hong Kong Inquiry

26330-51-8 / methyl 2-bromo-3-methylbutanoate

Standard CAS: 26330-51-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
26330-51-8
Multi CAS
No
Molecular Formula
C6H11BrO2
Molecular Weight
195.050000
Exact Mass
193.994240
SMILES
CC(C)C(C(=O)OC)Br
InChI
InChI=1S/C6H11BrO2/c1-4(2)5(7)6(8)9-3/h4-5H,1-3H3
InChIKey
CKDTYRDFEIGXNO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
39.57
TPSA
26.3

LogP / Solubility

WLOGP
1.58
MLOGP
1.39
XLogP3
2.3
Consensus LogP
1.76
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-2.3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.48
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)
-2.79

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
2

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