CAS RN: 1138220-72-0
1H-Isoindol-1-one, 2,3-dihydro-6-hydroxy-5-Methyl-
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.20250719 | 500mg / 1g / 5g | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1138220-72-0
- Purity/Analytical Methods: >99.0%
1138220-72-0 / 6-hydroxy-5-methyl-2,3-dihydroisoindol-1-one
6-hydroxy-5-methyl-2,3-dihydro-1H-isoindol-1-one | RefChem:543410 | 937-344-4
Basic Information
CAS
1138220-72-0
Multi CAS
No
Molecular Formula
C9H9NO2
Molecular Weight
163.170000
Exact Mass
163.063329
SMILES
CC1=CC2=C(C=C1O)C(=O)NC2
InChI
InChI=1S/C9H9NO2/c1-5-2-6-4-10-9(12)7(6)3-8(5)11/h2-3,11H,4H2,1H3,(H,10,12)
InChIKey
CWCDXGLHTAPRIX-UHFFFAOYSA-N
Synonyms
6-hydroxy-5-methyl-2,3-dihydro-1H-isoindol-1-one
RefChem:543410
937-344-4
6-Hydroxy-5-methylisoindolin-1-one
6-hydroxy-5-methyl-2,3-dihydroisoindol-1-one
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
H-bond acceptors
2
H-bond donors
2
Molar refractivity
44.01
TPSA
49.33
LogP / Solubility
WLOGP
0.94
MLOGP
0.83
XLogP3
0.8
Consensus LogP
0.86
Log S (ESOL)
-1.82
Class (ESOL)
Soluble
Log S (Ali)
-1.58
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.5
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)
-3.05
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]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501
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