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 |
174912-95-9 / 1-benzyl-1,4,7-triazonane
Basic Information
CAS
174912-95-9
Multi CAS
No
Molecular Formula
C13H21N3
Molecular Weight
219.330000
Exact Mass
219.173548
SMILES
C1CNCCN(CCN1)CC2=CC=CC=C2
InChI
InChI=1S/C13H21N3/c1-2-4-13(5-3-1)12-16-10-8-14-6-7-15-9-11-16/h1-5,14-15H,6-12H2
InChIKey
FNJKRVYABOAQHB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
67.46
TPSA
27.3
LogP / Solubility
WLOGP
0.68
MLOGP
0.6
XLogP3
0.9
Consensus LogP
0.73
Log S (ESOL)
-1.77
Class (ESOL)
Soluble
Log S (Ali)
-1.85
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.89
Class (SILICOS-IT)
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)
-3.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
