CAS RN: 1256037-62-3
TRX818 Sodium
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock2 grade groups
- Product code: starshine_CAS1256037-62-3
- Purity/Analytical Methods: >99.0%
1256037-62-3 / disodium;[2-(3-fluorophenyl)-6-methoxy-4-oxo-1H-quinolin-5-yl] phosphate
Basic Information
CAS
1256037-62-3
Multi CAS
No
Molecular Formula
C16H11FNNa2O6P
Molecular Weight
409.210000
Exact Mass
409.010341
SMILES
COC1=C(C2=C(C=C1)NC(=CC2=O)C3=CC(=CC=C3)F)OP(=O)([O-])[O-].[Na+].[Na+]
InChI
InChI=1S/C16H13FNO6P.2Na/c1-23-14-6-5-11-15(16(14)24-25(20,21)22)13(19)8-12(18-11)9-3-2-4-10(17)7-9;;/h2-8H,1H3,(H,18,19)(H2,20,21,22);;/q;2*+1/p-2
InChIKey
TWMCXXQLLQDSTN-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
16
Fraction Csp3
0.06
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
84.75
TPSA
114.51
LogP / Solubility
WLOGP
-4.44
MLOGP
-3.88
XLogP3
-4.44
Consensus LogP
-4.25
Log S (ESOL)
0.25
Class (ESOL)
Highly soluble
Log S (Ali)
0.29
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.89
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-8.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
Customers Also Viewed
-
1-(5-Bromo-3-pyridinyl)cyclopropanecarboxylic acid
- CAS RN: 1256038-40-0
- Product Code: SSC-030369
-
tert-butyl (3aR,5s,6aS)-5-cyanohexahydrocyclopenta[c]-pyrrole-2(1H)-carboxylate
- CAS RN: 1256039-44-7
- Product Code: SSC-030370
-
-
1H-Benzimidazole, 2-(2-pyridinyl)-6-(trifluoromethoxy)-
- CAS RN: 1256094-31-1
- Product Code: starshine_CAS1256094-31-1
- Purity/Analytical method: >99.0%
-
AI-10-49
- CAS RN: 1256094-72-0
- Product Code: starshine_CAS1256094-72-0
- Purity/Analytical method: >99.0%
-
(1S,4S,5S)-Tert-Butyl 5-Amino-2-Azabicyclo[2.2.1]Heptane-2-Carboxylate
- CAS RN: 1256107-32-0
- Product Code: SSC-030381
![CAS 1256039-44-7 tert-butyl (3aR,5s,6aS)-5-cyanohexahydrocyclopenta[c]-pyrrole-2(1H)-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1256039-44-7.gif)
![CAS 1256107-32-0 (1S,4S,5S)-Tert-Butyl 5-Amino-2-Azabicyclo[2.2.1]Heptane-2-Carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1256107-32-0.gif)