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CAS 153004-74-1 2-[(3-Methyloxetan-3-yl)Methyl]isoindole-1,3-dione molecular structure lightbox
CAS RN: 153004-74-1

2-[(3-Methyloxetan-3-yl)Methyl]isoindole-1,3-dione

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260227 5g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS153004-74-1
  • Purity/Analytical Methods: >99.0%
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153004-74-1 / 2-[(3-methyloxetan-3-yl)methyl]isoindole-1,3-dione

Standard CAS: 153004-74-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
153004-74-1
Multi CAS
No
Molecular Formula
C13H13NO3
Molecular Weight
231.250000
Exact Mass
231.089543
SMILES
CC1(COC1)CN2C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C13H13NO3/c1-13(7-17-8-13)6-14-11(15)9-4-2-3-5-10(9)12(14)16/h2-5H,6-8H2,1H3
InChIKey
LURDIDJVEDPPTF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
60.74
TPSA
46.61

LogP / Solubility

WLOGP
1.32
MLOGP
1.16
XLogP3
1.8
Consensus LogP
1.43
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.5
Class (SILICOS-IT)
Moderately 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)
-3.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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