CAS RN: 10331-57-4
NICLOFOLAN
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.20260213 | 25mg / 100mg / 250mg / 1g / 5g / 25g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS10331-57-4
- Purity/Analytical Methods: >99.0%
10331-57-4 / 4-chloro-2-(5-chloro-2-hydroxy-3-nitrophenyl)-6-nitrophenol
Niclofolan | Niclofolanum | BAY 9015
Basic Information
CAS
10331-57-4
Multi CAS
No
Molecular Formula
C12H6Cl2N2O6
Molecular Weight
345.090000
Exact Mass
343.960291
SMILES
C1=C(C=C(C(=C1C2=C(C(=CC(=C2)Cl)[N+](=O)[O-])O)O)[N+](=O)[O-])Cl
InChI
InChI=1S/C12H6Cl2N2O6/c13-5-1-7(11(17)9(3-5)15(19)20)8-2-6(14)4-10(12(8)18)16(21)22/h1-4,17-18H
InChIKey
XULACPAEUUWKFX-UHFFFAOYSA-N
Synonyms
Niclofolan
Niclofolanum
BAY 9015
BAYER-9015
82KFT81F6W
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
2
Molar refractivity
78.54
TPSA
126.74
LogP / Solubility
WLOGP
3.89
MLOGP
3.44
XLogP3
4.9
Consensus LogP
4.08
Log S (ESOL)
-4.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.49
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)
-2.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
![CAS 10336-55-7 Ethanone, 1-[2-(dimethylamino)phenyl]- (9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/10336-55-7.gif)
