CAS RN: 198546-45-1
4′-AMinoMethyl-6-FAM
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.20250411 | 25mg / 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS198546-45-1
- Purity/Analytical Methods: >99.0%
198546-45-1 / 4'-(aminomethyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
Basic Information
CAS
198546-45-1
Multi CAS
No
Molecular Formula
C22H15NO7
Molecular Weight
405.400000
Exact Mass
405.084852
SMILES
C1=CC2=C(C=C1C(=O)O)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5CN)O
InChI
InChI=1S/C22H15NO7/c23-9-13-17(25)6-5-16-19(13)29-18-8-11(24)2-4-15(18)22(16)14-3-1-10(20(26)27)7-12(14)21(28)30-22/h1-8,24-25H,9,23H2,(H,26,27)
InChIKey
XFKDGPVFYXJRQB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
4
Molar refractivity
102.88
TPSA
139.31
LogP / Solubility
WLOGP
2.82
MLOGP
2.51
XLogP3
0.1
Consensus LogP
1.81
Log S (ESOL)
-4.44
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.92
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.88
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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