CAS RN: 1557697-10-5
3-(4-fluoro-tetrahydro-2H-pyran-4-yl)benzaldehyde
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.20251006 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1557697-10-5
- Purity/Analytical Methods: >99.0%
1557697-10-5 / 3-(4-fluorooxan-4-yl)benzaldehyde
Basic Information
CAS
1557697-10-5
Multi CAS
No
Molecular Formula
C12H13FO2
Molecular Weight
208.230000
Exact Mass
208.089958
SMILES
C1COCCC1(C2=CC=CC(=C2)C=O)F
InChI
InChI=1S/C12H13FO2/c13-12(4-6-15-7-5-12)11-3-1-2-10(8-11)9-14/h1-3,8-9H,4-7H2
InChIKey
NBAPKIGZRUTKJB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
54.67
TPSA
26.3
LogP / Solubility
WLOGP
2.47
MLOGP
2.18
XLogP3
1.7
Consensus LogP
2.12
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
Class (SILICOS-IT)
Poorly 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)
-2.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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