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 | Beijing | Inquiry |
49721-50-8 / bis(4-azaniumylbutyl(3-azaniumylpropyl)azanium);hydrogen phosphate
Basic Information
CAS
49721-50-8
Multi CAS
Yes
Molecular Formula
C14H47N6O12P3
Molecular Weight
584.480000
Exact Mass
584.246482
InChI
InChI=1S/2C7H19N3.3H3O4P/c2*8-4-1-2-6-10-7-3-5-9;3*1-5(2,3)4/h2*10H,1-9H2;3*(H3,1,2,3,4)
InChIKey
RQFVSMCFDFGRDX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Fraction Csp3
1
Rotatable bonds
14
H-bond acceptors
9
H-bond donors
9
Molar refractivity
111.52
TPSA
394.04
LogP / Solubility
WLOGP
-12.17
MLOGP
-10.66
XLogP3
-12.17
Consensus LogP
-11.67
Log S (ESOL)
5.13
Class (ESOL)
Highly soluble
Log S (Ali)
4.43
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
4.96
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-14.93
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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Kynurenic Acid Hydrate
- CAS RN: 492-27-3
- Product Code: ICTH0303
- Purity/Analytical method: >98.0%(T)(HPLC)
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