CAS RN: 145370-39-4
2-(3-Methoxy-4-nitrophenyl)-4H-1-benzopyran-4-one
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.20260415 | 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS145370-39-4
- Purity/Analytical Methods: >99.0%
145370-39-4 / 2-(3-methoxy-4-nitrophenyl)chromen-4-one
Basic Information
CAS
145370-39-4
Multi CAS
No
Molecular Formula
C16H11NO5
Molecular Weight
297.260000
Exact Mass
297.063722
SMILES
COC1=C(C=CC(=C1)C2=CC(=O)C3=CC=CC=C3O2)[N+](=O)[O-]
InChI
InChI=1S/C16H11NO5/c1-21-16-8-10(6-7-12(16)17(19)20)15-9-13(18)11-4-2-3-5-14(11)22-15/h2-9H,1H3
InChIKey
PXYZRNAKLZWNCF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
16
Fraction Csp3
0.06
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
81.13
TPSA
82.58
LogP / Solubility
WLOGP
3.38
MLOGP
2.98
XLogP3
3.4
Consensus LogP
3.25
Log S (ESOL)
-4.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.75
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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