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 |
1448787-63-0 / N-phenyl-4-pyridin-3-ylaniline
Basic Information
CAS
1448787-63-0
Multi CAS
No
Molecular Formula
C17H14N2
Molecular Weight
246.310000
Exact Mass
246.115698
SMILES
C1=CC=C(C=C1)NC2=CC=C(C=C2)C3=CN=CC=C3
InChI
InChI=1S/C17H14N2/c1-2-6-16(7-3-1)19-17-10-8-14(9-11-17)15-5-4-12-18-13-15/h1-13,19H
InChIKey
BXOMRKCAPYLLAC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
18
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
79.4
TPSA
24.92
LogP / Solubility
WLOGP
4.49
MLOGP
3.96
XLogP3
4
Consensus LogP
4.15
Log S (ESOL)
-4.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.35
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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