CAS RN: 502-00-1
p-fluorobenzyl 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 | Inquiry |
|---|---|---|---|---|
| Batchno.20250706 | 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
502-00-1 / acetic acid;(4-fluorophenyl)methanol
Benzenemethanol, 4-fluoro-, acetate | Acetic acid--(4-fluorophenyl)methanol (1/1) | DTXSID70790082
Basic Information
CAS
502-00-1
Multi CAS
Yes
Molecular Formula
C9FH11O3
Molecular Weight
186.180000
Exact Mass
186.069222
SMILES
CC(=O)O.C1=CC(=CC=C1CO)F
InChI
InChI=1S/C7H7FO.C2H4O2/c8-7-3-1-6(5-9)2-4-7;1-2(3)4/h1-4,9H,5H2;1H3,(H,3,4)
InChIKey
YRVJAJZVRMFCAF-UHFFFAOYSA-N
Synonyms
Benzenemethanol, 4-fluoro-, acetate
Acetic acid--(4-fluorophenyl)methanol (1/1)
DTXSID70790082
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
45.63
TPSA
57.53
LogP / Solubility
WLOGP
1.41
MLOGP
1.24
XLogP3
1.41
Consensus LogP
1.35
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.1
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.16
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)
-2.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
