CAS RN: 1479-20-5
2-FLUORO-6,7,8,9-TETRAHYDRO-5H-BENZOCYCLOHEPTEN-5-ONE
- Product code: SSC-058373
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 | Beijing | Inquiry |
1479-20-5 / 2-fluoro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
Basic Information
CAS
1479-20-5
Multi CAS
No
Molecular Formula
C11H11FO
Molecular Weight
178.200000
Exact Mass
178.079393
SMILES
C1CCC(=O)C2=C(C1)C=C(C=C2)F
InChI
InChI=1S/C11H11FO/c12-9-5-6-10-8(7-9)3-1-2-4-11(10)13/h5-7H,1-4H2
InChIKey
ZRPVSEIZXMFKOP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
H-bond acceptors
1
Molar refractivity
48.29
TPSA
17.07
LogP / Solubility
WLOGP
2.73
MLOGP
2.4
XLogP3
2.7
Consensus LogP
2.61
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.09
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)
-1.87
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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- CAS RN: 148-03-8
- Product Code: starshine_CAS148-03-8
- Purity/Analytical method: >99.0%
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