CAS RN: 35556-70-8
Phosphoenolpyruvic Acid Tris(cyclohexylammonium) Salt
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: SSC-142575
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: 0.25g
- Available purity: ≥98%
- 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 |
|---|---|---|---|---|
| 0.25g | ≥98% | 0 Out of Stock | Shanghai | Inquiry |
35556-70-8 / tris(cyclohexanamine);2-phosphonooxyprop-2-enoic acid
Basic Information
CAS
35556-70-8
Multi CAS
Yes
Molecular Formula
C21H44N3O6P
Molecular Weight
465.600000
Exact Mass
465.296773
InChI
InChI=1S/3C6H13N.C3H5O6P/c3*7-6-4-2-1-3-5-6;1-2(3(4)5)9-10(6,7)8/h3*6H,1-5,7H2;1H2,(H,4,5)(H2,6,7,8)
InChIKey
MJKYGUXBFYGLLM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Fraction Csp3
0.86
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
6
Molar refractivity
123.09
TPSA
182.12
LogP / Solubility
WLOGP
3.53
MLOGP
3.14
XLogP3
3.53
Consensus LogP
3.4
Log S (ESOL)
-4.75
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.92
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.97
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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