CAS RN: 1251001-40-7
Racemic-(3aR,5R,7aS)-tert-butyl 5-aminohexahydro-1H-isoindole-2(3H)-carboxylate(WX110209)
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.20260305 | 100mg / 500mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1251001-40-7
- Purity/Analytical Methods: >99.0%
1251001-40-7 / tert-butyl (3aR,5R,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
Basic Information
CAS
1251001-40-7
Multi CAS
No
Molecular Formula
C13H24N2O2
Molecular Weight
240.340000
Exact Mass
240.183778
SMILES
CC(C)(C)OC(=O)N1C[C@H]2CC[C@H](C[C@H]2C1)N
InChI
InChI=1S/C13H24N2O2/c1-13(2,3)17-12(16)15-7-9-4-5-11(14)6-10(9)8-15/h9-11H,4-8,14H2,1-3H3/t9-,10+,11-/m1/s1
InChIKey
LLTJKZQPTQJCDC-OUAUKWLOSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.92
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
66.61
TPSA
55.56
LogP / Solubility
WLOGP
1.98
MLOGP
1.75
XLogP3
1.4
Consensus LogP
1.71
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
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)
-2.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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