CAS RN: 1094106-62-3
(E)-3-(6-amino-3-chloro-2-fluorophenyl)acrylic acid
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.20250723 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1094106-62-3
- Purity/Analytical Methods: >99.0%
1094106-62-3 / (E)-3-(6-amino-3-chloro-2-fluorophenyl)prop-2-enoic acid
(e)-3-(6-amino-3-chloro-2-fluorophenyl)acrylic acid | 2-Propenoic acid, 3-(6-amino-3-chloro-2-fluorophenyl)-, (2E)- | (E)-3-(6-amino-3-chloro-2-fluorophenyl)prop-2-enoic acid
Basic Information
CAS
1094106-62-3
Multi CAS
Yes
Molecular Formula
C9H7ClFNO2
Molecular Weight
215.610000
Exact Mass
215.014934
SMILES
C1=CC(=C(C(=C1N)/C=C/C(=O)O)F)Cl
InChI
InChI=1S/C9H7ClFNO2/c10-6-2-3-7(12)5(9(6)11)1-4-8(13)14/h1-4H,12H2,(H,13,14)/b4-1+
InChIKey
AJNIAKFLMVRCQO-DAFODLJHSA-N
Synonyms
(e)-3-(6-amino-3-chloro-2-fluorophenyl)acrylic acid
2-Propenoic acid, 3-(6-amino-3-chloro-2-fluorophenyl)-, (2E)-
(E)-3-(6-amino-3-chloro-2-fluorophenyl)prop-2-enoic acid
(2E)-3-(6-amino-3-chloro-2-fluorophenyl)prop-2-enoic acid
3-(6-Amino-3-chloro-2-fluorophenyl)acrylic acid
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
52.49
TPSA
63.32
LogP / Solubility
WLOGP
2.16
MLOGP
1.9
XLogP3
1.9
Consensus LogP
1.99
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.09
Class (SILICOS-IT)
Poorly 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)
-2.5
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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