CAS RN: 99754-06-0
2-(P-AMYLCINNAMOYL)AMINO-4-CHLOROBENZOIC ACID
Product Availability
Choose a grade to view its available package options.
6 package records6 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260521 | 5mg / 10mg / 50mg | Confirm by inquiry | Shanghai | 5-7 business days | Inquiry |
- Product code: starshine_CAS99754-06-0
- Purity/Analytical Methods: >99.0%
99754-06-0 / 4-chloro-2-[3-(4-pentylphenyl)prop-2-enoylamino]benzoic acid
Basic Information
CAS
99754-06-0
Multi CAS
Yes
Molecular Formula
C21H22CLNO3
Molecular Weight
371.900000
Exact Mass
371.128821
InChI
InChI=1S/C21H22ClNO3/c1-2-3-4-5-15-6-8-16(9-7-15)10-13-20(24)23-19-14-17(22)11-12-18(19)21(25)26/h6-14H,2-5H2,1H3,(H,23,24)(H,25,26)/b13-10+
InChIKey
MDVFITMPFHDRBZ-JLHYYAGUSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
8
H-bond acceptors
2
H-bond donors
2
Molar refractivity
105.75
TPSA
66.4
LogP / Solubility
WLOGP
5.42
MLOGP
4.79
XLogP3
6.3
Consensus LogP
5.5
Log S (ESOL)
-5.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.52
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.54
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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