CAS RN: 1268863-35-9
2-(4-fluorophenyl)-3-(isopropyl(methyl)amino)quinoxaline-6-carboxylic acid
Product Availability
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9 package records5 with current stock3 grade groups
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250704 | 1ml | In stock | Inquiry |
- Product code: starshine_CAS1268863-35-9
- Purity/Analytical Methods: >99.0%
1268863-35-9 / 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid
Basic Information
CAS
1268863-35-9
Multi CAS
No
Molecular Formula
C19H18FN3O2
Molecular Weight
339.400000
Exact Mass
339.138305
SMILES
CC(C)N(C)C1=NC2=C(C=CC(=C2)C(=O)O)N=C1C3=CC=C(C=C3)F
InChI
InChI=1S/C19H18FN3O2/c1-11(2)23(3)18-17(12-4-7-14(20)8-5-12)21-15-9-6-13(19(24)25)10-16(15)22-18/h4-11H,1-3H3,(H,24,25)
InChIKey
JKKRYYTVQXUOKL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
16
Fraction Csp3
0.21
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
95.43
TPSA
66.32
LogP / Solubility
WLOGP
3.98
MLOGP
3.52
XLogP3
3.8
Consensus LogP
3.77
Log S (ESOL)
-4.66
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.65
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)
-1.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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