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CAS 64114-59-6 [2-[2-(2-hydroxyethoxy)ethoxy]ethyl] hydrogen adipate molecular structure lightbox
CAS RN: 64114-59-6

[2-[2-(2-hydroxyethoxy)ethoxy]ethyl] hydrogen adipate

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250211 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS64114-59-6
  • Purity/Analytical Methods: >99.0%
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64114-59-6 / 6-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-6-oxohexanoic acid

Standard CAS: 64114-59-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
64114-59-6
Multi CAS
Yes
Molecular Formula
C12H22O7
Molecular Weight
278.300000
Exact Mass
278.136553
InChI
InChI=1S/C12H22O7/c13-5-6-17-7-8-18-9-10-19-12(16)4-2-1-3-11(14)15/h13H,1-10H2,(H,14,15)
InChIKey
ZJRNXLJWZAVCCB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.83
Rotatable bonds
13
H-bond acceptors
6
H-bond donors
2
Molar refractivity
65.79
TPSA
102.29

LogP / Solubility

WLOGP
0.2
MLOGP
0.19
XLogP3
-0.7
Consensus LogP
-0.1
Log S (ESOL)
-0.83
Class (ESOL)
Very soluble
Log S (Ali)
-1.99
Class (Ali)
Soluble
Log S (SILICOS-IT)
-3.2
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.28

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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