CAS RN: 88224-02-6
H-VAL-ALLYL ESTER P-TOSYLATE
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.20251224 | 5g / 25g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS88224-02-6
- Purity/Analytical Methods: >99.0%
88224-02-6 / 4-methylbenzenesulfonate;[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl]azanium
Basic Information
CAS
88224-02-6
Multi CAS
Yes
Molecular Formula
C15H23NO5S
Molecular Weight
329.400000
Exact Mass
329.129694
InChI
InChI=1S/C8H15NO2.C7H8O3S/c1-4-5-11-8(10)7(9)6(2)3;1-6-2-4-7(5-3-6)11(8,9)10/h4,6-7H,1,5,9H2,2-3H3;2-5H,1H3,(H,8,9,10)/t7-;/m0./s1
InChIKey
HSIRKDASFUCGOZ-FJXQXJEOSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
81.81
TPSA
111.14
LogP / Solubility
WLOGP
0.88
MLOGP
0.79
XLogP3
0.88
Consensus LogP
0.85
Log S (ESOL)
-2.31
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.13
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)
-4.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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