CAS RN: 110683-10-8
ACA
Product Availability
Choose a grade to view its available package options.
10 package records10 with current stock3 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250423 | 5mg / 25mg / 50mg / 250mg / 1g | Confirm by inquiry | Shanghai, Guangdong, Chongqing | 5-7 business days | Inquiry |
- Product code: starshine_CAS110683-10-8
- Purity/Analytical Methods: >99.0%
110683-10-8 / 2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid
2-[3-(4-pentylphenyl)prop-2-enoylamino]benzoic acid | 2-[[1-oxo-3-(4-pentylphenyl)prop-2-enyl]amino]benzoic acid | aca
Basic Information
CAS
110683-10-8
Multi CAS
Yes
Molecular Formula
C21H23NO3
Molecular Weight
337.400000
Exact Mass
337.167794
SMILES
CCCCCC1=CC=C(C=C1)/C=C/C(=O)NC2=CC=CC=C2C(=O)O
InChI
InChI=1S/C21H23NO3/c1-2-3-4-7-16-10-12-17(13-11-16)14-15-20(23)22-19-9-6-5-8-18(19)21(24)25/h5-6,8-15H,2-4,7H2,1H3,(H,22,23)(H,24,25)/b15-14+
InChIKey
GAMRBCZMOOMBSQ-CCEZHUSRSA-N
Synonyms
2-[3-(4-pentylphenyl)prop-2-enoylamino]benzoic acid
2-[[1-oxo-3-(4-pentylphenyl)prop-2-enyl]amino]benzoic acid
aca
orb1301778
SCHEMBL1895052
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
8
H-bond acceptors
2
H-bond donors
2
Molar refractivity
100.74
TPSA
66.4
LogP / Solubility
WLOGP
4.77
MLOGP
4.21
XLogP3
6.4
Consensus LogP
5.13
Log S (ESOL)
-4.76
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.77
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.77
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
No
Log Kp (skin permeation)
-1.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, P391, and P501
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