CAS RN: 135631-89-9
2-Butenamide, N-(4-bromophenyl)-3-methyl-
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250717 | 200mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINB927033
135631-89-9 / N-(4-bromophenyl)-3-methylbut-2-enamide
Basic Information
CAS
135631-89-9
Multi CAS
No
Molecular Formula
C11H12BrNO
Molecular Weight
254.120000
Exact Mass
253.010230
SMILES
CC(=CC(=O)NC1=CC=C(C=C1)Br)C
InChI
InChI=1S/C11H12BrNO/c1-8(2)7-11(14)13-10-5-3-9(12)4-6-10/h3-7H,1-2H3,(H,13,14)
InChIKey
BJPQRVCCAISNSI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
62.2
TPSA
29.1
LogP / Solubility
WLOGP
3.35
MLOGP
2.96
XLogP3
3.7
Consensus LogP
3.34
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.34
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)
-1.89
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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