CAS RN: 685543-77-5
3-BENZYLCARBAMOYL-ACRYLIC ACID
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250912 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS685543-77-5
- Purity/Analytical Methods: >99.0%
685543-77-5 / 4-(benzylamino)-4-oxobut-2-enoic acid
Basic Information
CAS
685543-77-5
Multi CAS
Yes
Molecular Formula
C11H11NO3
Molecular Weight
205.210000
Exact Mass
205.073893
InChI
InChI=1S/C11H11NO3/c13-10(6-7-11(14)15)12-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)
InChIKey
BHWGQIYJCMMSNM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.09
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
55.06
TPSA
66.4
LogP / Solubility
WLOGP
0.94
MLOGP
0.83
XLogP3
0.7
Consensus LogP
0.82
Log S (ESOL)
-1.74
Class (ESOL)
Soluble
Log S (Ali)
-1.92
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.26
Class (SILICOS-IT)
Moderately 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)
-3.3
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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