CAS RN: 18826-59-0
Benzene, 1-fluoro-4-(1-propyn-1-yl)-
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.20260108 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS18826-59-0
- Purity/Analytical Methods: >99.0%
18826-59-0 / 1-fluoro-4-prop-1-ynylbenzene
Basic Information
CAS
18826-59-0
Multi CAS
No
Molecular Formula
C9H7F
Molecular Weight
134.150000
Exact Mass
134.053178
SMILES
CC#CC1=CC=C(C=C1)F
InChI
InChI=1S/C9H7F/c1-2-3-8-4-6-9(10)7-5-8/h4-7H,1H3
InChIKey
UYQAIEQVTBJVDD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
38.95
TPSA
0.0000
LogP / Solubility
WLOGP
2.2
MLOGP
1.93
XLogP3
2.8
Consensus LogP
2.31
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.25
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.36
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)
-1.98
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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