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CAS 828934-43-6 (2S)-2-[6-(4-Chlorophenoxy)hexyl]oxiranecarboxylic acid sodium salt molecular structure lightbox
CAS RN: 828934-43-6

(2S)-2-[6-(4-Chlorophenoxy)hexyl]oxiranecarboxylic acid sodium salt

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Batchno.20251022 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS828934-43-6
  • Purity/Analytical Methods: >99.0%
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828934-43-6 / sodium (2S)-2-[6-(4-chlorophenoxy)hexyl]oxirane-2-carboxylate

Standard CAS: 828934-43-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
828934-43-6
Multi CAS
Yes
Molecular Formula
C15H18CLNAO4
Molecular Weight
320.740000
Exact Mass
320.079131
InChI
InChI=1S/C15H19ClO4.Na/c16-12-5-7-13(8-6-12)19-10-4-2-1-3-9-15(11-20-15)14(17)18;/h5-8H,1-4,9-11H2,(H,17,18);/q;+1/p-1/t15-;/m0./s1
InChIKey
RPACBEVZENYWOL-RSAXXLAASA-M

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
9
H-bond acceptors
4
Molar refractivity
73.72
TPSA
61.89

LogP / Solubility

WLOGP
-0.81
MLOGP
-0.7
XLogP3
-0.81
Consensus LogP
-0.77
Log S (ESOL)
-0.94
Class (ESOL)
Very soluble
Log S (Ali)
-1.61
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.15
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
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)
-5.25

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
3

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