CAS RN: 17024-21-4
9-bromo-10-nitrophenanthrene
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.20250726 | 5g / 25g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS17024-21-4
- Purity/Analytical Methods: >99.0%
17024-21-4 / 9-bromo-10-nitrophenanthrene
Basic Information
CAS
17024-21-4
Multi CAS
No
Molecular Formula
C14H8BrNO2
Molecular Weight
302.120000
Exact Mass
300.973840
SMILES
C1=CC=C2C(=C1)C3=CC=CC=C3C(=C2[N+](=O)[O-])Br
InChI
InChI=1S/C14H8BrNO2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16(17)18/h1-8H
InChIKey
XHJCHUVWJCDJPN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
14
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
75.81
TPSA
43.14
LogP / Solubility
WLOGP
4.66
MLOGP
4.12
XLogP3
4.9
Consensus LogP
4.56
Log S (ESOL)
-5.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.4
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)
-1.25
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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