CAS RN: 2163772-19-6
4-(4-Pyridyl)Benzoic Acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260617 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2163772-19-6
- Purity/Analytical Methods: >99.0%
2163772-19-6 / 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoate
Basic Information
CAS
2163772-19-6
Multi CAS
No
Molecular Formula
C42H45N7O8
Molecular Weight
775.800000
Exact Mass
775.332961
SMILES
CC1=NN=C(N=N1)C2=CC=C(C=C2)OCCOCCOCCOCCNC(=O)C3=CC(=C(C=C3)C4=C5C=CC(=[N+](C)C)C=C5OC6=C4C=CC(=C6)N(C)C)C(=O)[O-]
InChI
InChI=1S/C42H45N7O8/c1-27-44-46-40(47-45-27)28-6-11-32(12-7-28)56-23-22-55-21-20-54-19-18-53-17-16-43-41(50)29-8-13-33(36(24-29)42(51)52)39-34-14-9-30(48(2)3)25-37(34)57-38-26-31(49(4)5)10-15-35(38)39/h6-15,24-26H,16-23H2,1-5H3,(H-,43,50,51,52)
InChIKey
SPHPUTOWAPVULR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
57
Aromatic heavy atom count
32
Fraction Csp3
0.31
Rotatable bonds
18
H-bond acceptors
13
H-bond donors
1
Molar refractivity
212.13
TPSA
177.1
LogP / Solubility
WLOGP
3.08
MLOGP
2.78
XLogP3
2.9
Consensus LogP
2.92
Log S (ESOL)
-5.82
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.42
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-5.27
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
5.5
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