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CAS 58921-10-1 2-hydroxypropyl 2-ethylhexanoate molecular structure lightbox
CAS RN: 58921-10-1

2-hydroxypropyl 2-ethylhexanoate

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250704 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS58921-10-1
  • Purity/Analytical Methods: >99.0%
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58921-10-1 / 2-hydroxypropan-2-yl 2-ethylhexanoate

Standard CAS: 58921-10-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
58921-10-1
Multi CAS
Yes
Molecular Formula
C11H22O3
Molecular Weight
202.290000
Exact Mass
202.156895
InChI
InChI=1S/C11H22O3/c1-4-6-7-10(5-2)11(13)14-8-9(3)12/h9-10,12H,4-8H2,1-3H3
InChIKey
RCYYLBZELJCFBT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.91
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.7
TPSA
46.53

LogP / Solubility

WLOGP
2.47
MLOGP
2.18
XLogP3
3
Consensus LogP
2.55
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
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)
-2.2

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
2

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