![CAS 100823-03-8 1H-Isoindole-1,3(2H)-dione, 5-amino-2-[2,6-bis(1-methylethyl)phenyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/100823-03-8.gif)
CAS RN: 100823-03-8
1H-Isoindole-1,3(2H)-dione, 5-amino-2-[2,6-bis(1-methylethyl)phenyl]-
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: starshine_CAS100823-03-8
- Purity/Analytical Methods: >99.0%
100823-03-8 / 5-amino-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione
2-(2,6-diisopropylphenyl)-5-amino-1h-isoindole-1,3-dione | TC11 compound | RefChem:909102
Basic Information
CAS
100823-03-8
Multi CAS
No
Molecular Formula
C20H22N2O2
Molecular Weight
322.400000
Exact Mass
322.168128
SMILES
CC(C)C1=C(C(=CC=C1)C(C)C)N2C(=O)C3=C(C2=O)C=C(C=C3)N
InChI
InChI=1S/C20H22N2O2/c1-11(2)14-6-5-7-15(12(3)4)18(14)22-19(23)16-9-8-13(21)10-17(16)20(22)24/h5-12H,21H2,1-4H3
InChIKey
NRPIRIUWEKTNGQ-UHFFFAOYSA-N
Synonyms
2-(2,6-diisopropylphenyl)-5-amino-1h-isoindole-1,3-dione
TC11 compound
RefChem:909102
TC11
1H-Isoindole-1,3(2H)-dione, 5-amino-2-[2,6-bis(1-methylethyl)phenyl]-
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
96.61
TPSA
63.4
LogP / Solubility
WLOGP
4.32
MLOGP
3.81
XLogP3
4.5
Consensus LogP
4.21
Log S (ESOL)
-4.73
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.7
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.62
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
2.5
Customers Also Viewed
-
-
4-BroMoanisole-d3
- CAS RN: 100835-59-4
- Product Code: starshine_CAS100835-59-4
- Purity/Analytical method: >99.0%
-
-
2-(3-(3,5-Dimethoxyphenoxy)Propyl)Isoindoline-1,3-Dione
- CAS RN: 100840-52-6
- Product Code: starshine_CAS100840-52-6
- Purity/Analytical method: >99.0%
-
3-(4-METHOXYPHENOXY)PROPAN-1-AMINE HYDROCHLORIDE
- CAS RN: 100840-60-6
- Product Code: SSC-001570
-
