CAS RN: 1251021-43-8
Racemic-(3aS,4R,7aS)-2-(tert-butoxycarbonyl)octahydro-1H-isoindole-4-carboxylic acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260311 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1251021-43-8
- Purity/Analytical Methods: >99.0%
1251021-43-8 / (3aS,4R,7aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-4-carboxylic acid
Basic Information
CAS
1251021-43-8
Multi CAS
No
Molecular Formula
C14H23NO4
Molecular Weight
269.340000
Exact Mass
269.162708
SMILES
CC(C)(C)OC(=O)N1C[C@H]2CCC[C@H]([C@H]2C1)C(=O)O
InChI
InChI=1S/C14H23NO4/c1-14(2,3)19-13(18)15-7-9-5-4-6-10(12(16)17)11(9)8-15/h9-11H,4-8H2,1-3H3,(H,16,17)/t9-,10-,11+/m1/s1
InChIKey
WYOZADCWRIFDFW-MXWKQRLJSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.86
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
69.76
TPSA
66.84
LogP / Solubility
WLOGP
2.35
MLOGP
2.08
XLogP3
2
Consensus LogP
2.14
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.48
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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