![CAS 693288-97-0 N-{4-chloro-2-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]phenyl}-2-hydroxybenzamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/693288-97-0.gif)
CAS RN: 693288-97-0
N-{4-chloro-2-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]phenyl}-2-hydroxybenzamide
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS693288-97-0
- Purity/Analytical Methods: >99.0%
693288-97-0 / N-[4-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-2-hydroxybenzamide
Basic Information
CAS
693288-97-0
Multi CAS
Yes
Molecular Formula
C22H15CLN2O4
Molecular Weight
406.800000
Exact Mass
406.072035
InChI
InChI=1S/C22H15ClN2O4/c23-14-9-10-18(24-20(27)17-7-3-4-8-19(17)26)13(11-14)12-25-21(28)15-5-1-2-6-16(15)22(25)29/h1-11,26H,12H2,(H,24,27)
InChIKey
UFOUABRZSDGGAZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
18
Fraction Csp3
0.05
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
108.16
TPSA
86.71
LogP / Solubility
WLOGP
4.09
MLOGP
3.63
XLogP3
4.1
Consensus LogP
3.94
Log S (ESOL)
-5.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.85
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.18
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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