![CAS 21121-62-0 2′-chloro-6′-(dimethylamino)-3′-methylspiro[isobenzofuran-1(3H),9′-[9H]xanthene]-3-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/21121-62-0.gif)
CAS RN: 21121-62-0
2′-chloro-6′-(dimethylamino)-3′-methylspiro[isobenzofuran-1(3H),9′-[9H]xanthene]-3-one
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.20260501 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS21121-62-0
- Purity/Analytical Methods: >99.0%
21121-62-0 / 2'-chloro-6'-(diethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
Basic Information
CAS
21121-62-0
Multi CAS
No
Molecular Formula
C25H22ClNO3
Molecular Weight
419.900000
Exact Mass
419.128821
SMILES
CCN(CC)C1=CC2=C(C=C1)C3(C4=CC=CC=C4C(=O)O3)C5=C(O2)C=C(C(=C5)Cl)C
InChI
InChI=1S/C25H22ClNO3/c1-4-27(5-2)16-10-11-19-23(13-16)29-22-12-15(3)21(26)14-20(22)25(19)18-9-7-6-8-17(18)24(28)30-25/h6-14H,4-5H2,1-3H3
InChIKey
HUOKHAMXPNSWBJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.24
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
118.01
TPSA
38.77
LogP / Solubility
WLOGP
6.06
MLOGP
5.36
XLogP3
6
Consensus LogP
5.81
Log S (ESOL)
-6.51
Class (ESOL)
Insoluble
Log S (Ali)
-7.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.78
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
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