CAS RN: 1181267-30-0
methyl 2-methyl-2-(4-(2-(tosyloxy)ethyl)phenyl)propanoate
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250118 | 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1181267-30-0
- Purity/Analytical Methods: >99.0%
1181267-30-0 / methyl 2-methyl-2-[4-[2-(4-methylphenyl)sulfonyloxyethyl]phenyl]propanoate
Methyl 2-methyl-2-(4-(2-(tosyloxy)ethyl)phenyl)propanoate | Bilastine ITS-2 | 2-methyl-2-{4-[2-(toluene-4-sulfonyloxy)-ethyl]-phenyl}-propionic acid methylester
Basic Information
CAS
1181267-30-0
Multi CAS
No
Molecular Formula
C20H24O5S
Molecular Weight
376.500000
Exact Mass
376.134445
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCC2=CC=C(C=C2)C(C)(C)C(=O)OC
InChI
InChI=1S/C20H24O5S/c1-15-5-11-18(12-6-15)26(22,23)25-14-13-16-7-9-17(10-8-16)20(2,3)19(21)24-4/h5-12H,13-14H2,1-4H3
InChIKey
ILCKTEFFKTZBLQ-UHFFFAOYSA-N
Synonyms
Methyl 2-methyl-2-(4-(2-(tosyloxy)ethyl)phenyl)propanoate
Bilastine ITS-2
2-methyl-2-{4-[2-(toluene-4-sulfonyloxy)-ethyl]-phenyl}-propionic acid methylester
SCHEMBL28575707
ILCKTEFFKTZBLQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
7
H-bond acceptors
5
Molar refractivity
99.5
TPSA
69.67
LogP / Solubility
WLOGP
3.39
MLOGP
3.01
XLogP3
4.2
Consensus LogP
3.53
Log S (ESOL)
-4.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.76
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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