CAS RN: 1403326-80-6
benzyl 3,5-difluoro-4-formylbenzoate, 97%(HPLC)
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.20250420 | 200mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINB926698
1403326-80-6 / benzyl 3,5-difluoro-4-formylbenzoate
Basic Information
CAS
1403326-80-6
Multi CAS
No
Molecular Formula
C15H10F2O3
Molecular Weight
276.230000
Exact Mass
276.059801
SMILES
C1=CC=C(C=C1)COC(=O)C2=CC(=C(C(=C2)F)C=O)F
InChI
InChI=1S/C15H10F2O3/c16-13-6-11(7-14(17)12(13)8-18)15(19)20-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKey
VBYPQQDGDPFMKN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
67.31
TPSA
43.37
LogP / Solubility
WLOGP
3.13
MLOGP
2.77
XLogP3
2.9
Consensus LogP
2.93
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.54
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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