CAS RN: 1138220-71-9
1H-Isoindol-1-one, 7-chloro-2,3-dihydro-6-hydroxy-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250915 | 1g | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1138220-71-9
- Purity/Analytical Methods: >99.0%
1138220-71-9 / 7-chloro-6-hydroxy-2,3-dihydroisoindol-1-one
6-Hydroxy-7-chloroisoindoline-1-one | 7-CHLORO-6-HYDROXY-2,3-DIHYDROISOINDOL-1-ONE | 7-chloro-6-hydroxy-2,3-dihydro-1H-isoindol-1-one
Basic Information
CAS
1138220-71-9
Multi CAS
No
Molecular Formula
C8H6ClNO2
Molecular Weight
183.590000
Exact Mass
183.008706
SMILES
C1C2=C(C(=C(C=C2)O)Cl)C(=O)N1
InChI
InChI=1S/C8H6ClNO2/c9-7-5(11)2-1-4-3-10-8(12)6(4)7/h1-2,11H,3H2,(H,10,12)
InChIKey
KDTXGNNTSQNSLS-UHFFFAOYSA-N
Synonyms
6-Hydroxy-7-chloroisoindoline-1-one
7-CHLORO-6-HYDROXY-2,3-DIHYDROISOINDOL-1-ONE
7-chloro-6-hydroxy-2,3-dihydro-1H-isoindol-1-one
SCHEMBL15814110
KDTXGNNTSQNSLS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
H-bond acceptors
2
H-bond donors
2
Molar refractivity
44.29
TPSA
49.33
LogP / Solubility
WLOGP
1.29
MLOGP
1.13
XLogP3
1
Consensus LogP
1.14
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.92
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)
-2.92
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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