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CAS 79520-52-8 Pentanoic acid, 5-broMo-2,2-diMethyl-, Methyl ester molecular structure lightbox
CAS RN: 79520-52-8

Pentanoic acid, 5-broMo-2,2-diMethyl-, Methyl ester

  • Product code: SSC-188660
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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 79520-52-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

79520-52-8 / methyl 5-bromo-2,2-dimethylpentanoate

Standard CAS: 79520-52-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
79520-52-8
Multi CAS
No
Molecular Formula
C8H15BRO2
Molecular Weight
223.110000
Exact Mass
222.025540
InChI
InChI=1S/C8H15BrO2/c1-8(2,5-4-6-9)7(10)11-3/h4-6H2,1-3H3
InChIKey
OLYOMMYVUVXSJR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.88
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
48.83
TPSA
26.3

LogP / Solubility

WLOGP
2.36
MLOGP
2.08
XLogP3
2.5
Consensus LogP
2.31
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.55
Class (SILICOS-IT)
Poorly 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)
-2.4

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
1.5

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