![CAS 740842-36-8 3-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/740842-36-8.gif)
CAS RN: 740842-36-8
3-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
- Product code: SSC-183491
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 | Shanghai | Inquiry |
740842-36-8 / 3-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
Basic Information
CAS
740842-36-8
Multi CAS
No
Molecular Formula
C11H13BRO
Molecular Weight
241.120000
Exact Mass
240.014980
InChI
InChI=1S/C11H13BrO/c12-9-6-5-8-3-1-2-4-11(13)10(8)7-9/h5-7,11,13H,1-4H2
InChIKey
DFPCKGWBPBBBRQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.45
H-bond acceptors
1
H-bond donors
1
Molar refractivity
56.66
TPSA
20.23
LogP / Solubility
WLOGP
3.21
MLOGP
2.83
XLogP3
3.1
Consensus LogP
3.05
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.85
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.89
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)
-1.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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