CAS RN: 1010422-58-8
5-Ethynyl-2-fluoroaniline
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260106 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | 5-7 business days | Inquiry |
- Product code: LINE898071
1010422-58-8 / 5-ethynyl-2-fluoroaniline
5-ethynyl-2-fluoroaniline | DTXSID80669735 | RefChem:303048
Basic Information
CAS
1010422-58-8
Multi CAS
No
Molecular Formula
C8H6FN
Molecular Weight
135.140000
Exact Mass
135.048427
SMILES
C#CC1=CC(=C(C=C1)F)N
InChI
InChI=1S/C8H6FN/c1-2-6-3-4-7(9)8(10)5-6/h1,3-5H,10H2
InChIKey
NTSDAICHQULLSI-UHFFFAOYSA-N
Synonyms
5-ethynyl-2-fluoroaniline
DTXSID80669735
RefChem:303048
DTXCID00620484
MFCD11036139
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
38.75
TPSA
26.02
LogP / Solubility
WLOGP
1.39
MLOGP
1.21
XLogP3
1.6
Consensus LogP
1.4
Log S (ESOL)
-2
Class (ESOL)
Soluble
Log S (Ali)
-1.67
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.69
Class (SILICOS-IT)
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)
-2.56
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
