CAS RN: 1215789-23-3
Quinoline, 1,2,3,4-tetrahydro-1-(methylsulfonyl)-7-nitro-
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.20260404 | 1g / 5g / 25g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1215789-23-3
- Purity/Analytical Methods: >99.0%
1215789-23-3 / 1-methylsulfonyl-7-nitro-3,4-dihydro-2H-quinoline
Basic Information
CAS
1215789-23-3
Multi CAS
No
Molecular Formula
C10H12N2O4S
Molecular Weight
256.280000
Exact Mass
256.051778
SMILES
CS(=O)(=O)N1CCCC2=C1C=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C10H12N2O4S/c1-17(15,16)11-6-2-3-8-4-5-9(12(13)14)7-10(8)11/h4-5,7H,2-3,6H2,1H3
InChIKey
ZNHFKGHHZCVATD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
63.61
TPSA
80.52
LogP / Solubility
WLOGP
1.31
MLOGP
1.16
XLogP3
1.3
Consensus LogP
1.26
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.61
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.65
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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