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CAS 543910-82-3 Cis-4-Oxo-Octahydro-Isoindole-2-Carboxylic Acid Tert-Butyl Ester molecular structure lightbox
CAS RN: 543910-82-3

Cis-4-Oxo-Octahydro-Isoindole-2-Carboxylic Acid Tert-Butyl Ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250718 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS543910-82-3
  • Purity/Analytical Methods: >99.0%
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543910-82-3 / tert-butyl 7-oxo-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxylate

Standard CAS: 543910-82-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
543910-82-3
Multi CAS
Yes
Molecular Formula
C13H21NO3
Molecular Weight
239.310000
Exact Mass
239.152144
InChI
InChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14-7-9-5-4-6-11(15)10(9)8-14/h9-10H,4-8H2,1-3H3/t9-,10+/m1/s1
InChIKey
SGPWUVURFSJYQO-ZJUUUORDSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.85
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
63.65
TPSA
46.61

LogP / Solubility

WLOGP
2.22
MLOGP
1.96
XLogP3
1.3
Consensus LogP
1.83
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.06
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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