CAS RN: 15930-59-3
3-bromo-N,N-diethylbenzamide
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.20250217 | 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS15930-59-3
- Purity/Analytical Methods: >99.0%
15930-59-3 / 3-bromo-N,N-diethylbenzamide
Basic Information
CAS
15930-59-3
Multi CAS
No
Molecular Formula
C11H14BrNO
Molecular Weight
256.140000
Exact Mass
255.025880
SMILES
CCN(CC)C(=O)C1=CC(=CC=C1)Br
InChI
InChI=1S/C11H14BrNO/c1-3-13(4-2)11(14)9-6-5-7-10(12)8-9/h5-8H,3-4H2,1-2H3
InChIKey
IRRXSHWDPARKJI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
61.39
TPSA
20.31
LogP / Solubility
WLOGP
2.93
MLOGP
2.59
XLogP3
1.9
Consensus LogP
2.47
Log S (ESOL)
-3.39
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)
-2.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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