CAS RN: 1356483-75-4
(5-Bromo-2-Nitro-Phenyl)-Cyclopropyl-Amine
- Product code: SSC-044191
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
1356483-75-4 / 5-bromo-N-cyclopropyl-2-nitroaniline
Basic Information
CAS
1356483-75-4
Multi CAS
No
Molecular Formula
C9H9BrN2O2
Molecular Weight
257.080000
Exact Mass
255.984740
SMILES
C1CC1NC2=C(C=CC(=C2)Br)[N+](=O)[O-]
InChI
InChI=1S/C9H9BrN2O2/c10-6-1-4-9(12(13)14)8(5-6)11-7-2-3-7/h1,4-5,7,11H,2-3H2
InChIKey
UNWWCMMLUVREEB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
57.44
TPSA
55.17
LogP / Solubility
WLOGP
2.93
MLOGP
2.59
XLogP3
3.5
Consensus LogP
3.01
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.12
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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