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CAS 609-13-2 2-Bromo-3-oxobutyric acid ethyl ester molecular structure lightbox
CAS RN: 609-13-2

2-Bromo-3-oxobutyric acid ethyl ester

  • Product code: SSC-169576
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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: 5g
  • 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 609-13-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

609-13-2 / ethyl 2-bromo-3-oxobutanoate

Standard CAS: 609-13-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
609-13-2
Multi CAS
No
Molecular Formula
C6H9BRO3
Molecular Weight
209.040000
Exact Mass
207.973510
InChI
InChI=1S/C6H9BrO3/c1-3-10-6(9)5(7)4(2)8/h5H,3H2,1-2H3
InChIKey
NGJKQTAWMMZMEL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
40.03
TPSA
43.37

LogP / Solubility

WLOGP
0.9
MLOGP
0.79
XLogP3
1.2
Consensus LogP
0.96
Log S (ESOL)
-1.51
Class (ESOL)
Soluble
Log S (Ali)
-1.93
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.13
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)
-3.35

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

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