CAS RN: 82614-88-8
S-1-(4-Methylbenzenesulfonate)-1,3-Butanediol
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260114 | 1g / 5g / 10g | Confirm by inquiry | Shanghai | 3-5 business days | Inquiry |
- Product code: starshine_CAS82614-88-8
- Purity/Analytical Methods: >99.0%
82614-88-8 / [(3S)-3-hydroxybutyl] 4-methylbenzenesulfonate
Basic Information
CAS
82614-88-8
Multi CAS
Yes
Molecular Formula
C11H16O4S
Molecular Weight
244.310000
Exact Mass
244.076930
InChI
InChI=1S/C12H11NO2S/c1-7-4-3-5-9(6-7)11-13-8(2)10(16-11)12(14)15/h3-6H,1-2H3,(H,14,15)
InChIKey
WUHDNJIZCWCGSN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
60.61
TPSA
63.6
LogP / Solubility
WLOGP
1.47
MLOGP
1.3
XLogP3
1.5
Consensus LogP
1.42
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.63
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.07
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)
-3.17
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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