CAS RN: 502964-52-5
nitro-Grela
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-156745
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g
- Available purity: >97%
- Inventory rows with stock: 6
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | -- | 1 In Stock | Shanghai | Inquiry |
| 0.1g | >97% | 1 In Stock | Shanghai | Inquiry |
| 0.25g | -- | 1 In Stock | Beijing | Inquiry |
| 0.25g | >97% | 1 In Stock | Hong Kong | Inquiry |
| 1g | -- | 1 In Stock | Beijing | Inquiry |
| 1g | >97% | 1 In Stock | Beijing | Inquiry |
| 5g | -- | 0 Out of Stock | Beijing | Inquiry |
| 5g | >97% | 0 Out of Stock | Hong Kong | Inquiry |
502964-52-5 / [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[(5-nitro-2-propan-2-yloxyphenyl)methylidene]ruthenium
Basic Information
CAS
502964-52-5
Multi CAS
Yes
Molecular Formula
C31H37CL2N3O3RU
Molecular Weight
671.600000
Exact Mass
671.125538
InChI
InChI=1S/C21H26N2.C10H11NO3.2ClH.Ru/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-7(2)14-10-5-4-9(11(12)13)6-8(10)3;;;/h9-12H,7-8H2,1-6H3;3-7H,1-2H3;2*1H;/q;;;;+2/p-2
InChIKey
RQQSRSPQJIAORC-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
18
Fraction Csp3
0.35
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
166.74
TPSA
58.85
LogP / Solubility
WLOGP
7.96
MLOGP
7.06
XLogP3
7.96
Consensus LogP
7.66
Log S (ESOL)
-8.95
Class (ESOL)
Insoluble
Log S (Ali)
-10.81
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.35
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.17
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
