CAS RN: 100487-79-4
4,5-Dimethylisatin
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.20251118 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS100487-79-4
- Purity/Analytical Methods: >99.0%
100487-79-4 / 4,5-dimethyl-1H-indole-2,3-dione
4,5-Dimethylisatin | 4,5-dimethyl-1H-indole-2,3-dione | MLS002703811
Basic Information
CAS
100487-79-4
Multi CAS
No
Molecular Formula
C10H9NO2
Molecular Weight
175.180000
Exact Mass
175.063329
SMILES
CC1=C(C2=C(C=C1)NC(=O)C2=O)C
InChI
InChI=1S/C10H9NO2/c1-5-3-4-7-8(6(5)2)9(12)10(13)11-7/h3-4H,1-2H3,(H,11,12,13)
InChIKey
UZQSNRWCIFIUSJ-UHFFFAOYSA-N
Synonyms
4,5-Dimethylisatin
4,5-dimethyl-1H-indole-2,3-dione
MLS002703811
1H-Indole-2,3-dione, 4,5-dimethyl-
NSC104997
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
48.88
TPSA
46.17
LogP / Solubility
WLOGP
1.44
MLOGP
1.26
XLogP3
1.4
Consensus LogP
1.37
Log S (ESOL)
-2.17
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.03
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.99
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)
-2.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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