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CAS 54074-85-0 Pentanoic acid,3-hydroxy-, ethyl ester molecular structure lightbox
CAS RN: 54074-85-0

Pentanoic acid,3-hydroxy-, ethyl ester

  • Product code: SSC-161605
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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: ＞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 54074-85-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Hong Kong Inquiry

54074-85-0 / ethyl 3-hydroxypentanoate

Standard CAS: 54074-85-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
54074-85-0
Multi CAS
No
Molecular Formula
C7H14O3
Molecular Weight
146.180000
Exact Mass
146.094294
InChI
InChI=1S/C7H14O3/c1-3-6(8)5-7(9)10-4-2/h6,8H,3-5H2,1-2H3
InChIKey
YESYELHMPYCIAQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.86
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
37.55
TPSA
46.53

LogP / Solubility

WLOGP
0.71
MLOGP
0.62
XLogP3
0.7
Consensus LogP
0.68
Log S (ESOL)
-0.93
Class (ESOL)
Very soluble
Log S (Ali)
-1.27
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.68
Class (SILICOS-IT)
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)
-3.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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