CAS RN: 198546-47-3
1,4-dichloro 5-CarboxytetraMethylrhodaMine
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.20250310 | 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS198546-47-3
- Purity/Analytical Methods: >99.0%
198546-47-3 / 3-carboxy-2,5-dichloro-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
Basic Information
CAS
198546-47-3
Multi CAS
No
Molecular Formula
C25H20Cl2N2O5
Molecular Weight
499.300000
Exact Mass
498.074927
SMILES
CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=C(C=C(C(=C4C(=O)O)Cl)C(=O)[O-])Cl
InChI
InChI=1S/C25H20Cl2N2O5/c1-28(2)12-5-7-14-18(9-12)34-19-10-13(29(3)4)6-8-15(19)20(14)21-17(26)11-16(24(30)31)23(27)22(21)25(32)33/h5-11H,1-4H3,(H-,30,31,32,33)
InChIKey
KWFRWLVSVLQCPR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
20
Fraction Csp3
0.16
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
131.03
TPSA
96.82
LogP / Solubility
WLOGP
3.67
MLOGP
3.27
XLogP3
4.4
Consensus LogP
3.78
Log S (ESOL)
-5.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.43
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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(R)-3-hydroxypentanenitrile
- CAS RN: 198561-27-2
- Product Code: starshine_CAS198561-27-2
- Purity/Analytical method: >99.0%
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