CAS RN: 131615-22-0
3R-Methyl-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.20250218 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS131615-22-0
- Purity/Analytical Methods: >99.0%
131615-22-0 / (3R)-3-methyl-2,3-dihydroisoindol-1-one
Basic Information
CAS
131615-22-0
Multi CAS
No
Molecular Formula
C9H9NO
Molecular Weight
147.170000
Exact Mass
147.068414
SMILES
C[C@@H]1C2=CC=CC=C2C(=O)N1
InChI
InChI=1S/C9H9NO/c1-6-7-4-2-3-5-8(7)9(11)10-6/h2-6H,1H3,(H,10,11)/t6-/m1/s1
InChIKey
VNPWIDIVQOFLQS-ZCFIWIBFSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.22
H-bond acceptors
1
H-bond donors
1
Molar refractivity
42.32
TPSA
29.1
LogP / Solubility
WLOGP
1.49
MLOGP
1.31
XLogP3
1.2
Consensus LogP
1.33
Log S (ESOL)
-2.1
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.84
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.85
Class (SILICOS-IT)
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)
-2.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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