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CAS 21249-59-2 Methyl 3-bromobutyrate molecular structure lightbox
CAS RN: 21249-59-2

Methyl 3-bromobutyrate

Product Availability

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3 package records2 with current stock3 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250221 250mg / 1g / 5g / 25g / 100g Confirm by inquiry Shanghai, Shandong, Hebei 8-10 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260504 100mg / 250mg Out of stock 8-10 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250307 250mg / 1g / 5g Confirm by inquiry Shandong 8-10 business days Inquiry
  • Product code: SSC-101483
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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: 1g
  • Available purity: ＞97%
  • 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 21249-59-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

21249-59-2 / methyl 3-bromobutanoate

Standard CAS: 21249-59-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21249-59-2
Multi CAS
No
Molecular Formula
C5H9BrO2
Molecular Weight
181.030000
Exact Mass
179.978590
SMILES
CC(CC(=O)OC)Br
InChI
InChI=1S/C5H9BrO2/c1-4(6)3-5(7)8-2/h4H,3H2,1-2H3
InChIKey
WJYBMWHJTZBYSO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.8
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
35.02
TPSA
26.3

LogP / Solubility

WLOGP
1.33
MLOGP
1.17
XLogP3
1.2
Consensus LogP
1.23
Log S (ESOL)
-1.67
Class (ESOL)
Soluble
Log S (Ali)
-2.01
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.18
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)
-2.88

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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