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CAS 87276-51-5 tert-butyl N-{2-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)oxy]ethyl}carbamate molecular structure lightbox
CAS RN: 87276-51-5

tert-butyl N-{2-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)oxy]ethyl}carbamate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250111 50mg / 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS87276-51-5
  • Purity/Analytical Methods: >99.0%
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87276-51-5 / tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]carbamate

Standard CAS: 87276-51-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
87276-51-5
Multi CAS
No
Molecular Formula
C15H18N2O5
Molecular Weight
306.310000
Exact Mass
306.121572
InChI
InChI=1S/C15H18N2O5/c1-15(2,3)22-14(20)16-8-9-21-17-12(18)10-6-4-5-7-11(10)13(17)19/h4-7H,8-9H2,1-3H3,(H,16,20)
InChIKey
UDICTKJZWXXLJB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
77.13
TPSA
84.94

LogP / Solubility

WLOGP
1.74
MLOGP
1.54
XLogP3
1.6
Consensus LogP
1.63
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.35

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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