CAS RN: 1250993-62-4
Racemic-(3aR,4S,7aS)-tert-butyl 4-(aminomethyl)hexahydro-1H-isoindole-2(3H)-carboxylate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250917 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1250993-62-4
- Purity/Analytical Methods: >99.0%
1250993-62-4 / tert-butyl (3aR,4S,7aS)-4-(aminomethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
Basic Information
CAS
1250993-62-4
Multi CAS
No
Molecular Formula
C14H26N2O2
Molecular Weight
254.370000
Exact Mass
254.199428
SMILES
CC(C)(C)OC(=O)N1C[C@H]2CCC[C@@H]([C@H]2C1)CN
InChI
InChI=1S/C14H26N2O2/c1-14(2,3)18-13(17)16-8-11-6-4-5-10(7-15)12(11)9-16/h10-12H,4-9,15H2,1-3H3/t10-,11-,12-/m1/s1
InChIKey
ATFHYPICLWVHFR-IJLUTSLNSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.93
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
71.18
TPSA
55.56
LogP / Solubility
WLOGP
2.23
MLOGP
1.97
XLogP3
1.7
Consensus LogP
1.97
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.28
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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