CAS RN: 96016-96-5
2,3-DIHYDRO-1H-ISOINDOLE-1-CARBOXYLIC ACID HYDROCHLORIDE
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS96016-96-5
- Purity/Analytical Methods: >99.0%
96016-96-5 / 2,3-dihydro-1H-isoindole-1-carboxylic acid;hydrochloride
Basic Information
CAS
96016-96-5
Multi CAS
No
Molecular Formula
C9H10CLNO2
Molecular Weight
199.630000
Exact Mass
199.040006
InChI
InChI=1S/C9H9NO2.ClH/c11-9(12)8-7-4-2-1-3-6(7)5-10-8;/h1-4,8,10H,5H2,(H,11,12);1H
InChIKey
KPMLOVZNYPOQII-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
50.91
TPSA
49.33
LogP / Solubility
WLOGP
1.34
MLOGP
1.18
XLogP3
1.34
Consensus LogP
1.29
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.16
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.19
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)
-2.99
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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