CAS RN: 1414029-51-8
N,N-DiMethyl 4-broMo-3-nitrobenzylaMine
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.20250207 | 100mg / 250mg / 1g / 10g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1414029-51-8
- Purity/Analytical Methods: >99.0%
1414029-51-8 / 1-(4-bromo-3-nitrophenyl)-N,N-dimethylmethanamine
Basic Information
CAS
1414029-51-8
Multi CAS
No
Molecular Formula
C9H11BrN2O2
Molecular Weight
259.100000
Exact Mass
258.000390
SMILES
CN(C)CC1=CC(=C(C=C1)Br)[N+](=O)[O-]
InChI
InChI=1S/C9H11BrN2O2/c1-11(2)6-7-3-4-8(10)9(5-7)12(13)14/h3-5H,6H2,1-2H3
InChIKey
ZIYYEEOESKIGRR-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
Molar refractivity
58.19
TPSA
46.38
LogP / Solubility
WLOGP
2.42
MLOGP
2.14
XLogP3
2.3
Consensus LogP
2.29
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.58
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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