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CAS 52546-36-8 5-Methoxypentanoic acid methyl ester molecular structure lightbox
CAS RN: 52546-36-8

5-Methoxypentanoic acid methyl ester

  • Product code: SSC-159659
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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 52546-36-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

52546-36-8 / methyl 5-methoxypentanoate

Standard CAS: 52546-36-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
52546-36-8
Multi CAS
No
Molecular Formula
C7H14O3
Molecular Weight
146.180000
Exact Mass
146.094294
InChI
InChI=1S/C7H14O3/c1-9-6-4-3-5-7(8)10-2/h3-6H2,1-2H3
InChIKey
KXJQONGIRYVMNN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.86
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
37.74
TPSA
35.53

LogP / Solubility

WLOGP
0.98
MLOGP
0.85
XLogP3
0.6
Consensus LogP
0.81
Log S (ESOL)
-1.03
Class (ESOL)
Soluble
Log S (Ali)
-1.46
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.02
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)
-2.92

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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