CAS RN: 77758-50-0
Pent-4-ynyl 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.20250808 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS77758-50-0
- Purity/Analytical Methods: >99.0%
77758-50-0 / pent-4-ynyl 4-methylbenzenesulfonate
Basic Information
CAS
77758-50-0
Multi CAS
Yes
Molecular Formula
C12H14O3S
Molecular Weight
238.300000
Exact Mass
238.066365
InChI
InChI=1S/C12H14O3S/c1-3-4-5-10-15-16(13,14)12-8-6-11(2)7-9-12/h1,6-9H,4-5,10H2,2H3
InChIKey
HUDMRXOBWIYVMZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
62.38
TPSA
43.37
LogP / Solubility
WLOGP
2.11
MLOGP
1.86
XLogP3
2.4
Consensus LogP
2.12
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
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)
-2.67
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
