CAS RN: 1361386-73-3
6-tert-Butyl-2,3-dihydro-isoindol-1-one
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260304 | 1g / 5g | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1361386-73-3
- Purity/Analytical Methods: >99.0%
1361386-73-3 / 6-tert-butyl-2,3-dihydroisoindol-1-one
Basic Information
CAS
1361386-73-3
Multi CAS
No
Molecular Formula
C12H15NO
Molecular Weight
189.250000
Exact Mass
189.115364
SMILES
CC(C)(C)C1=CC2=C(CNC2=O)C=C1
InChI
InChI=1S/C12H15NO/c1-12(2,3)9-5-4-8-7-13-11(14)10(8)6-9/h4-6H,7H2,1-3H3,(H,13,14)
InChIKey
LQYQSZCUZSBNNP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
56.31
TPSA
29.1
LogP / Solubility
WLOGP
2.23
MLOGP
1.96
XLogP3
2.4
Consensus LogP
2.2
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.74
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)
-2.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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