CAS RN: 1516580-07-6
1-Bromo-4-fluoro-2-(4-nitrophenoxy)benzene
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.20250709 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: LINB929592
1516580-07-6 / 1-bromo-4-fluoro-2-(4-nitrophenoxy)benzene
Basic Information
CAS
1516580-07-6
Multi CAS
No
Molecular Formula
C12H7BrFNO3
Molecular Weight
312.090000
Exact Mass
310.959330
SMILES
C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=CC(=C2)F)Br
InChI
InChI=1S/C12H7BrFNO3/c13-11-6-1-8(14)7-12(11)18-10-4-2-9(3-5-10)15(16)17/h1-7H
InChIKey
CIGSTSNAMRIEBS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
67.27
TPSA
52.37
LogP / Solubility
WLOGP
4.29
MLOGP
3.79
XLogP3
4.1
Consensus LogP
4.06
Log S (ESOL)
-4.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.61
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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