![CAS 98736-50-6 N-[(4-bromophenyl)methyl]-N-methyl-nitrous amide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/98736-50-6.gif)
CAS RN: 98736-50-6
N-[(4-bromophenyl)methyl]-N-methyl-nitrous amide
- Product code: SSC-212820
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 | Shenzhen | Inquiry |
98736-50-6 / N-[(4-bromophenyl)methyl]-N-methylnitrous amide
Basic Information
CAS
98736-50-6
Multi CAS
Yes
Molecular Formula
BC8H9ORn2
Molecular Weight
229.070000
Exact Mass
227.989830
InChI
InChI=1S/C8H9BrN2O/c1-11(10-12)6-7-2-4-8(9)5-3-7/h2-5H,6H2,1H3
InChIKey
AOGKIHZSOZKJSD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
51.4
TPSA
32.67
LogP / Solubility
WLOGP
2.56
MLOGP
2.26
XLogP3
2.3
Consensus LogP
2.37
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
Class (SILICOS-IT)
Poorly 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)
-2.3
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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