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CAS 126784-39-2 ethyl 3-hydroxy-heptanoate molecular structure lightbox
CAS RN: 126784-39-2

ethyl 3-hydroxy-heptanoate

  • Product code: SSC-033956
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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 126784-39-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

126784-39-2 / ethyl 3-hydroxyheptanoate

Standard CAS: 126784-39-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
126784-39-2
Multi CAS
No
Molecular Formula
C9H18O3
Molecular Weight
174.240000
Exact Mass
174.125594
SMILES
CCCCC(CC(=O)OCC)O
InChI
InChI=1S/C9H18O3/c1-3-5-6-8(10)7-9(11)12-4-2/h8,10H,3-7H2,1-2H3
InChIKey
LHBSPGVLQLSZQA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.89
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
46.78
TPSA
46.53

LogP / Solubility

WLOGP
1.49
MLOGP
1.31
XLogP3
1.6
Consensus LogP
1.47
Log S (ESOL)
-1.46
Class (ESOL)
Soluble
Log S (Ali)
-2.07
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
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)
-2.72

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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