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CAS 2061979-87-9 tert-Butyl 5-aminoisoindoline-2-carboxylate oxalate(2:1) molecular structure lightbox
CAS RN: 2061979-87-9

tert-Butyl 5-aminoisoindoline-2-carboxylate oxalate(2:1)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250912 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: LINB899117
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2061979-87-9 / bis(tert-butyl 5-amino-1,3-dihydroisoindole-2-carboxylate);oxalic acid

Standard CAS: 2061979-87-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2061979-87-9
Multi CAS
No
Molecular Formula
C28H38N4O8
Molecular Weight
558.600000
Exact Mass
558.268964
SMILES
CC(C)(C)OC(=O)N1CC2=C(C1)C=C(C=C2)N.CC(C)(C)OC(=O)N1CC2=C(C1)C=C(C=C2)N.C(=O)(C(=O)O)O
InChI
InChI=1S/2C13H18N2O2.C2H2O4/c2*1-13(2,3)17-12(16)15-7-9-4-5-11(14)6-10(9)8-15;3-1(4)2(5)6/h2*4-6H,7-8,14H2,1-3H3;(H,3,4)(H,5,6)
InChIKey
FRQMHMDMEUPZLX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
4
Molar refractivity
147.94
TPSA
185.72

LogP / Solubility

WLOGP
4.19
MLOGP
3.73
XLogP3
4.19
Consensus LogP
4.04
Log S (ESOL)
-6.17
Class (ESOL)
Insoluble
Log S (Ali)
-7.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.77
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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