CAS RN: 66938-02-1
2,3-DIHYDRO-1H-ISOINDOLE-1-CARBOXYLIC ACID
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260507 | 250mg | Out of stock | Inquiry |
- Product code: starshine_CAS66938-02-1
- Purity/Analytical Methods: >99.0%
66938-02-1 / 2,3-dihydro-1H-isoindole-1-carboxylic acid
Basic Information
CAS
66938-02-1
Multi CAS
Yes
Molecular Formula
C9H9NO2
Molecular Weight
163.170000
Exact Mass
163.063329
InChI
InChI=1S/C9H9NO2/c11-9(12)8-7-4-2-1-3-6(7)5-10-8/h1-4,8,10H,5H2,(H,11,12)
InChIKey
OFKFBEJYOHXPIA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
43.66
TPSA
49.33
LogP / Solubility
WLOGP
0.92
MLOGP
0.8
XLogP3
-1.6
Consensus LogP
0.04
Log S (ESOL)
-1.73
Class (ESOL)
Soluble
Log S (Ali)
-1.56
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.6
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)
-3.07
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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