![CAS 1251015-93-6 3A-(4-Bromo-Phenyl)-Hexahydro-Pyrano[3,4-B]Pyrrole-1-Carboxylic Acid Tert-Butyl Ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1251015-93-6.gif)
CAS RN: 1251015-93-6
3A-(4-Bromo-Phenyl)-Hexahydro-Pyrano[3,4-B]Pyrrole-1-Carboxylic Acid Tert-Butyl Ester
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.20250409 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1251015-93-6
- Purity/Analytical Methods: >99.0%
1251015-93-6 / tert-butyl 3a-(4-bromophenyl)-2,3,4,5,7,7a-hexahydropyrano[3,4-b]pyrrole-1-carboxylate
Basic Information
CAS
1251015-93-6
Multi CAS
No
Molecular Formula
C18H24BrNO3
Molecular Weight
382.300000
Exact Mass
381.093960
SMILES
CC(C)(C)OC(=O)N1CCC2(C1COCC2)C3=CC=C(C=C3)Br
InChI
InChI=1S/C18H24BrNO3/c1-17(2,3)23-16(21)20-10-8-18(9-11-22-12-15(18)20)13-4-6-14(19)7-5-13/h4-7,15H,8-12H2,1-3H3
InChIKey
NSAGYDBVHHRDGG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
92.6
TPSA
38.77
LogP / Solubility
WLOGP
4.12
MLOGP
3.64
XLogP3
3.7
Consensus LogP
3.82
Log S (ESOL)
-4.93
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.68
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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