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CAS 22026-63-7 S-BUTYRYLTHIOCHOLINE CHLORIDE molecular structure lightbox
CAS RN: 22026-63-7

S-BUTYRYLTHIOCHOLINE CHLORIDE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260616 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS22026-63-7
  • Purity/Analytical Methods: >99.0%
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22026-63-7 / 2-butanoylsulfanylethyl(trimethyl)azanium chloride

Standard CAS: 22026-63-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22026-63-7
Multi CAS
No
Molecular Formula
C9H20ClNOS
Molecular Weight
225.780000
Exact Mass
225.095413
SMILES
CCCC(=O)SCC[N+](C)(C)C.[Cl-]
InChI
InChI=1S/C9H20NOS.ClH/c1-5-6-9(11)12-8-7-10(2,3)4;/h5-8H2,1-4H3;1H/q+1;/p-1
InChIKey
QYNZLUZQWOCGCH-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.89
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
55.27
TPSA
17.07

LogP / Solubility

WLOGP
-1.24
MLOGP
-1.09
XLogP3
-1.24
Consensus LogP
-1.19
Log S (ESOL)
-0.13
Class (ESOL)
Very soluble
Log S (Ali)
-0.51
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.7
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-4.98

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
1.5

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