![CAS 60713-81-7 Tetrakis[(4-aminophenoxy)methyl]methane molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/60713-81-7.gif)
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 |
60713-81-7 / 4-[3-(4-aminophenoxy)-2,2-bis[(4-aminophenoxy)methyl]propoxy]aniline
Basic Information
CAS
60713-81-7
Multi CAS
No
Molecular Formula
C29H32N4O4
Molecular Weight
500.600000
Exact Mass
500.242356
InChI
InChI=1S/C29H32N4O4/c30-21-1-9-25(10-2-21)34-17-29(18-35-26-11-3-22(31)4-12-26,19-36-27-13-5-23(32)6-14-27)20-37-28-15-7-24(33)8-16-28/h1-16H,17-20,30-33H2
InChIKey
LZPXYTDULSDCHB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
24
Fraction Csp3
0.17
Rotatable bonds
12
H-bond acceptors
8
H-bond donors
4
Molar refractivity
147.83
TPSA
141
LogP / Solubility
WLOGP
4.62
MLOGP
4.1
XLogP3
4.3
Consensus LogP
4.34
Log S (ESOL)
-5.54
Class (ESOL)
Slightly soluble
Log S (Ali)
-7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.19
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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