CAS RN: 153774-39-1
Benzoic acid, 3-amino-4-fluoro-, 2-propenyl ester (9CI)
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.20260523 | 100mg / 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS153774-39-1
- Purity/Analytical Methods: >99.0%
153774-39-1 / prop-2-enyl 3-amino-4-fluorobenzoate
Basic Information
CAS
153774-39-1
Multi CAS
No
Molecular Formula
C10H10FNO2
Molecular Weight
195.190000
Exact Mass
195.069557
SMILES
C=CCOC(=O)C1=CC(=C(C=C1)F)N
InChI
InChI=1S/C10H10FNO2/c1-2-5-14-10(13)7-3-4-8(11)9(12)6-7/h2-4,6H,1,5,12H2
InChIKey
SNZWNIMUYPJNCE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
51.29
TPSA
52.32
LogP / Solubility
WLOGP
1.75
MLOGP
1.54
XLogP3
1.8
Consensus LogP
1.7
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.42
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.74
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)
-2.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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