CAS RN: 1336953-53-7
7-BROMO-5-METHOXY-1,2,3,4-TETRAHYDRONAPHTHALEN-1-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.20260628 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1336953-53-7
- Purity/Analytical Methods: >99.0%
1336953-53-7 / 7-bromo-5-methoxy-3,4-dihydro-2H-naphthalen-1-one
Basic Information
CAS
1336953-53-7
Multi CAS
No
Molecular Formula
C11H11BrO2
Molecular Weight
255.110000
Exact Mass
253.994240
SMILES
COC1=CC(=CC2=C1CCCC2=O)Br
InChI
InChI=1S/C11H11BrO2/c1-14-11-6-7(12)5-9-8(11)3-2-4-10(9)13/h5-6H,2-4H2,1H3
InChIKey
MVAWJSZLKXGWKX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
57.96
TPSA
26.3
LogP / Solubility
WLOGP
2.98
MLOGP
2.63
XLogP3
2.7
Consensus LogP
2.77
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.8
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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