![CAS 2491753-71-8 Spiro[3H-indole-3,4′-[4H]pyran]-2(1H)-one, 5-bromo-2′,3′,5′,6′-tetrahydro-1-methyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2491753-71-8.gif)
CAS RN: 2491753-71-8
Spiro[3H-indole-3,4′-[4H]pyran]-2(1H)-one, 5-bromo-2′,3′,5′,6′-tetrahydro-1-methyl-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260530 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2491753-71-8
- Purity/Analytical Methods: >99.0%
2491753-71-8 / 5-bromo-1-methylspiro[indole-3,4'-oxane]-2-one
Basic Information
CAS
2491753-71-8
Multi CAS
No
Molecular Formula
C13H14BrNO2
Molecular Weight
296.160000
Exact Mass
295.020790
SMILES
CN1C2=C(C=C(C=C2)Br)C3(C1=O)CCOCC3
InChI
InChI=1S/C13H14BrNO2/c1-15-11-3-2-9(14)8-10(11)13(12(15)16)4-6-17-7-5-13/h2-3,8H,4-7H2,1H3
InChIKey
KUEJBDJRRZLWJA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
H-bond acceptors
2
Molar refractivity
69.28
TPSA
29.54
LogP / Solubility
WLOGP
2.47
MLOGP
2.19
XLogP3
1.8
Consensus LogP
2.15
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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