CAS RN: 1417789-06-0
(R)-1-(6-Nitro-quinoxalin-2-yl)-pyrrolidin-3-ol
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.20251222 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1417789-06-0
- Purity/Analytical Methods: >99.0%
1417789-06-0 / (3R)-1-(6-nitroquinoxalin-2-yl)pyrrolidin-3-ol
Basic Information
CAS
1417789-06-0
Multi CAS
No
Molecular Formula
C12H12N4O3
Molecular Weight
260.250000
Exact Mass
260.090940
SMILES
C1CN(C[C@@H]1O)C2=CN=C3C=C(C=CC3=N2)[N+](=O)[O-]
InChI
InChI=1S/C12H12N4O3/c17-9-3-4-15(7-9)12-6-13-11-5-8(16(18)19)1-2-10(11)14-12/h1-2,5-6,9,17H,3-4,7H2/t9-/m1/s1
InChIKey
ZBKWOMJMWRYHNL-SECBINFHSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
1
Molar refractivity
69.03
TPSA
92.39
LogP / Solubility
WLOGP
1.11
MLOGP
0.98
XLogP3
1
Consensus LogP
1.03
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.49
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.51
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)
-3.52
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
2
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