Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1214368-14-5 / 2-(4-fluorophenyl)pyridine-4-carbaldehyde
Basic Information
CAS
1214368-14-5
Multi CAS
No
Molecular Formula
C12H8FNO
Molecular Weight
201.200000
Exact Mass
201.058992
SMILES
C1=CC(=CC=C1C2=NC=CC(=C2)C=O)F
InChI
InChI=1S/C12H8FNO/c13-11-3-1-10(2-4-11)12-7-9(8-15)5-6-14-12/h1-8H
InChIKey
UMICIVXTBAEPGA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
55.02
TPSA
29.96
LogP / Solubility
WLOGP
2.7
MLOGP
2.38
XLogP3
2.1
Consensus LogP
2.39
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.16
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
Class (SILICOS-IT)
Poorly 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)
-2.03
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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3-Bromo-6-(trifluoromethyl)pyridine-2-carboxylic acid
- CAS RN: 1214373-82-6
- Product Code: SSC-023827
