CAS RN: 98453-60-2
6-Bromo-4,4-dimethyl-3,4-dihydronaphthalen-1(2H)-one
- Product code: SSC-212691
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
98453-60-2 / 6-bromo-4,4-dimethyl-2,3-dihydronaphthalen-1-one
Basic Information
CAS
98453-60-2
Multi CAS
No
Molecular Formula
C12H13BRO
Molecular Weight
253.130000
Exact Mass
252.014980
InChI
InChI=1S/C12H13BrO/c1-12(2)6-5-11(14)9-4-3-8(13)7-10(9)12/h3-4,7H,5-6H2,1-2H3
InChIKey
HWRLTYBJEKHTJG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.42
H-bond acceptors
1
Molar refractivity
60.73
TPSA
17.07
LogP / Solubility
WLOGP
3.7
MLOGP
3.27
XLogP3
3.6
Consensus LogP
3.52
Log S (ESOL)
-4.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.38
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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