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CAS 15889-95-9 methyl 3-hydroxyheptanoate molecular structure lightbox
CAS RN: 15889-95-9

methyl 3-hydroxyheptanoate

  • Product code: SSC-067049
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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 15889-95-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

15889-95-9 / methyl 3-hydroxyheptanoate

Standard CAS: 15889-95-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
15889-95-9
Multi CAS
No
Molecular Formula
C8H16O3
Molecular Weight
160.210000
Exact Mass
160.109944
SMILES
CCCCC(CC(=O)OC)O
InChI
InChI=1S/C8H16O3/c1-3-4-5-7(9)6-8(10)11-2/h7,9H,3-6H2,1-2H3
InChIKey
XSRWENVOBJMPPL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.88
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
42.16
TPSA
46.53

LogP / Solubility

WLOGP
1.1
MLOGP
0.96
XLogP3
1.2
Consensus LogP
1.09
Log S (ESOL)
-1.2
Class (ESOL)
Soluble
Log S (Ali)
-1.67
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.21
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
Leadlikeness
No
Synthetic Accessibility
2

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