CAS RN: 61530-30-1
(1R)-1-METHYLPROPYL-4-METHYLBENZENESULFONATE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260510 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS61530-30-1
- Purity/Analytical Methods: >99.0%
61530-30-1 / [(2R)-butan-2-yl] 4-methylbenzenesulfonate
Basic Information
CAS
61530-30-1
Multi CAS
No
Molecular Formula
C11H16O3S
Molecular Weight
228.310000
Exact Mass
228.082016
InChI
InChI=1S/C11H16O3S/c1-4-10(3)14-15(12,13)11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3/t10-/m1/s1
InChIKey
AYHWQTQILBGWRN-SNVBAGLBSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
59.2
TPSA
43.37
LogP / Solubility
WLOGP
2.5
MLOGP
2.2
XLogP3
2.9
Consensus LogP
2.53
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.7
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)
-2.34
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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