CAS RN: 494825-17-1
1,3-Propanediamine, N-(phenylmethyl)-N,N’,N’-tris(2-pyridinylmethyl)-
- Product code: SSC-155715
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 | Shenzhen | Inquiry |
494825-17-1 / N-benzyl-N,N',N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine
Basic Information
CAS
494825-17-1
Multi CAS
No
Molecular Formula
C28H31N5
Molecular Weight
437.600000
Exact Mass
437.257946
InChI
InChI=1S/C28H31N5/c1-2-11-25(12-3-1)21-32(22-26-13-4-7-16-29-26)19-10-20-33(23-27-14-5-8-17-30-27)24-28-15-6-9-18-31-28/h1-9,11-18H,10,19-24H2
InChIKey
IMWQEUXQQBIXEG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
24
Fraction Csp3
0.25
Rotatable bonds
12
H-bond acceptors
5
Molar refractivity
132
TPSA
45.15
LogP / Solubility
WLOGP
4.97
MLOGP
4.4
XLogP3
3.5
Consensus LogP
4.29
Log S (ESOL)
-5.43
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.73
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.07
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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