![CAS 438452-29-0 2-Methyl 1-(2-methyl-2-propanyl)(2S,4S)-4-[(4-bromophenyl)sulfonyl]oxy-1,2-pyrrolidinedicarboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/438452-29-0.png)
CAS RN: 438452-29-0
2-Methyl 1-(2-methyl-2-propanyl)(2S,4S)-4-[(4-bromophenyl)sulfonyl]oxy-1,2-pyrrolidinedicarboxylate
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.20250101 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: LINM930008
438452-29-0 / 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
Basic Information
CAS
438452-29-0
Multi CAS
Yes
Molecular Formula
BC17H22O7RnS
Molecular Weight
464.300000
Exact Mass
463.030040
InChI
InChI=1S/C17H22BrNO7S/c1-17(2,3)25-16(21)19-10-12(9-14(19)15(20)24-4)26-27(22,23)13-7-5-11(18)6-8-13/h5-8,12,14H,9-10H2,1-4H3/t12-,14-/m0/s1
InChIKey
QDSVLWCXASHQMV-JSGCOSHPSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
4
H-bond acceptors
7
Molar refractivity
99.56
TPSA
99.21
LogP / Solubility
WLOGP
2.71
MLOGP
2.41
XLogP3
2.9
Consensus LogP
2.67
Log S (ESOL)
-4.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.4
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.63
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
3.5
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