CAS RN: 179176-31-9
4-Methyl-7-nitroindoline
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260211 | 50mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS179176-31-9
- Purity/Analytical Methods: >99.0%
179176-31-9 / 4-methyl-7-nitro-2,3-dihydro-1H-indole
Basic Information
CAS
179176-31-9
Multi CAS
No
Molecular Formula
C9H10N2O2
Molecular Weight
178.190000
Exact Mass
178.074228
SMILES
CC1=C2CCNC2=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C9H10N2O2/c1-6-2-3-8(11(12)13)9-7(6)4-5-10-9/h2-3,10H,4-5H2,1H3
InChIKey
SCFZFJRSCMUKHY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
50.03
TPSA
55.17
LogP / Solubility
WLOGP
1.87
MLOGP
1.64
XLogP3
2.1
Consensus LogP
1.87
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.49
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)
-2.48
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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