CAS RN: 127168-76-7
5-CHLOROISOINDOLINE HYDROCHLORIDE
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.20260214 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS127168-76-7
- Purity/Analytical Methods: >99.0%
127168-76-7 / 5-chloro-2,3-dihydro-1H-isoindole
Basic Information
CAS
127168-76-7
Multi CAS
No
Molecular Formula
C8H8ClN
Molecular Weight
153.610000
Exact Mass
153.034527
SMILES
C1C2=C(CN1)C=C(C=C2)Cl
InChI
InChI=1S/C8H8ClN/c9-8-2-1-6-4-10-5-7(6)3-8/h1-3,10H,4-5H2
InChIKey
KDKRSWXFLFTSII-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.25
H-bond acceptors
1
H-bond donors
1
Molar refractivity
42
TPSA
12.03
LogP / Solubility
WLOGP
1.94
MLOGP
1.7
XLogP3
1.5
Consensus LogP
1.71
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.22
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.27
Class (SILICOS-IT)
Moderately 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)
-2.28
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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