CAS RN: 6500-62-5
3-Methoxy-6,7,8,9-tetrahydro-benzocyclohepten-5-one
- Product code: SSC-174659
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 |
6500-62-5 / 3-methoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
Basic Information
CAS
6500-62-5
Multi CAS
No
Molecular Formula
C12H14O2
Molecular Weight
190.240000
Exact Mass
190.099380
InChI
InChI=1S/C12H14O2/c1-14-10-7-6-9-4-2-3-5-12(13)11(9)8-10/h6-8H,2-5H2,1H3
InChIKey
JXRMNNQXGGHSQM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
54.88
TPSA
26.3
LogP / Solubility
WLOGP
2.6
MLOGP
2.29
XLogP3
2.5
Consensus LogP
2.46
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.18
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)
-2.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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