CAS RN: 1344687-91-7
2-Benzyl-6-bromo-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.20250222 | 1g / 5g | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1344687-91-7
- Purity/Analytical Methods: >99.0%
1344687-91-7 / 2-benzyl-6-bromo-3H-isoindol-1-one
Basic Information
CAS
1344687-91-7
Multi CAS
No
Molecular Formula
C15H12BrNO
Molecular Weight
302.160000
Exact Mass
301.010230
SMILES
C1C2=C(C=C(C=C2)Br)C(=O)N1CC3=CC=CC=C3
InChI
InChI=1S/C15H12BrNO/c16-13-7-6-12-10-17(15(18)14(12)8-13)9-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKey
BVFXSYIMFMLRBM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
74.16
TPSA
20.31
LogP / Solubility
WLOGP
3.61
MLOGP
3.18
XLogP3
3.1
Consensus LogP
3.3
Log S (ESOL)
-4.35
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.86
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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