Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
153505-32-9 / 2-chloro-4-fluoro-6-nitroaniline
Basic Information
CAS
153505-32-9
Multi CAS
No
Molecular Formula
C6H4ClFN2O2
Molecular Weight
190.560000
Exact Mass
189.994533
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])N)Cl)F
InChI
InChI=1S/C6H4ClFN2O2/c7-4-1-3(8)2-5(6(4)9)10(11)12/h1-2H,9H2
InChIKey
COJJQULUJYCZEP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
42.48
TPSA
69.16
LogP / Solubility
WLOGP
1.97
MLOGP
1.73
XLogP3
2.3
Consensus LogP
2
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.65
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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UV Absorber 400
- CAS RN: 153519-44-9
- Product Code: starshine_CAS153519-44-9
- Purity/Analytical method: >99.0%
