CAS RN: 644970-78-5
(S)-methyl 2-(4-hydroxy-4-methylisoxazolidine-2-carbonyl)benzoate
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.20260615 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS644970-78-5
- Purity/Analytical Methods: >99.0%
644970-78-5 / methyl 2-[(4S)-4-hydroxy-4-methyl-1,2-oxazolidine-2-carbonyl]benzoate
Basic Information
CAS
644970-78-5
Multi CAS
Yes
Molecular Formula
C13H15NO5
Molecular Weight
265.260000
Exact Mass
265.095023
InChI
InChI=1S/C13H15NO5/c1-13(17)7-14(19-8-13)11(15)9-5-3-4-6-10(9)12(16)18-2/h3-6,17H,7-8H2,1-2H3/t13-/m0/s1
InChIKey
YNLMJEPXHLXGRQ-ZDUSSCGKSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
65.39
TPSA
76.07
LogP / Solubility
WLOGP
0.61
MLOGP
0.55
XLogP3
0.6
Consensus LogP
0.59
Log S (ESOL)
-1.97
Class (ESOL)
Soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.13
Class (SILICOS-IT)
Moderately 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)
-3.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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