CAS RN: 102606-95-1
Benzenemethanol, 3-fluoro-, 1-acetate
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.20260117 | 250mg / 1g / 5g | Confirm by inquiry | Shanghai | 8-10 business days | Inquiry |
- Product code: starshine_CAS102606-95-1
- Purity/Analytical Methods: >99.0%
102606-95-1 / (3-fluorophenyl)methyl acetate
3-Fluorobenzyl acetate | (3-fluorophenyl)methyl acetate | SCHEMBL24415
Basic Information
CAS
102606-95-1
Multi CAS
No
Molecular Formula
C9H9FO2
Molecular Weight
168.160000
Exact Mass
168.058658
SMILES
CC(=O)OCC1=CC(=CC=C1)F
InChI
InChI=1S/C9H9FO2/c1-7(11)12-6-8-3-2-4-9(10)5-8/h2-5H,6H2,1H3
InChIKey
UUPBRSSRAJMNRL-UHFFFAOYSA-N
Synonyms
3-Fluorobenzyl acetate
(3-fluorophenyl)methyl acetate
SCHEMBL24415
SCHEMBL13034121
UUPBRSSRAJMNRL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
41.87
TPSA
26.3
LogP / Solubility
WLOGP
1.89
MLOGP
1.66
XLogP3
2.1
Consensus LogP
1.88
Log S (ESOL)
-2.31
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.56
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)
-2.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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