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: 25g
- 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 |
|---|---|---|---|---|
| 25g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
2057-49-0 / 4-(3-phenylpropyl)pyridine
Basic Information
CAS
2057-49-0
Multi CAS
No
Molecular Formula
C14H15N
Molecular Weight
197.270000
Exact Mass
197.120449
SMILES
C1=CC=C(C=C1)CCCC2=CC=NC=C2
InChI
InChI=1S/C14H15N/c1-2-5-13(6-3-1)7-4-8-14-9-11-15-12-10-14/h1-3,5-6,9-12H,4,7-8H2
InChIKey
AQIIVEISJBBUCR-UHFFFAOYSA-N
Physical Properties
Physical Description
Liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
12
Fraction Csp3
0.21
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
62.7
TPSA
12.89
LogP / Solubility
WLOGP
3.26
MLOGP
2.87
XLogP3
3.5
Consensus LogP
3.21
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.13
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
