CAS RN: 1021874-48-5
4-Acetyl-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.20250503 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1021874-48-5
- Purity/Analytical Methods: >99.0%
1021874-48-5 / 4-acetyl-2,3-dihydroisoindol-1-one
Basic Information
CAS
1021874-48-5
Multi CAS
No
Molecular Formula
C10H9NO2
Molecular Weight
175.180000
Exact Mass
175.063329
SMILES
CC(=O)C1=CC=CC2=C1CNC2=O
InChI
InChI=1S/C10H9NO2/c1-6(12)7-3-2-4-8-9(7)5-11-10(8)13/h2-4H,5H2,1H3,(H,11,13)
InChIKey
INJGIFKZMOGGPT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
47.62
TPSA
46.17
LogP / Solubility
WLOGP
1.13
MLOGP
0.99
XLogP3
0.5
Consensus LogP
0.87
Log S (ESOL)
-1.92
Class (ESOL)
Soluble
Log S (Ali)
-1.81
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.86
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)
-2.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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