![CAS 79356-39-1 Methyl (1R,2S,3S,4S,6R)-rel-5-Oxotricyclo[2.2.1.02,6]heptane-3-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/79356-39-1.gif)
CAS RN: 79356-39-1
Methyl (1R,2S,3S,4S,6R)-rel-5-Oxotricyclo[2.2.1.02,6]heptane-3-carboxylate
- Product code: SSC-188535
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
79356-39-1 / methyl 5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylate
Basic Information
CAS
79356-39-1
Multi CAS
Yes
Molecular Formula
C9H10O3
Molecular Weight
166.170000
Exact Mass
166.062994
InChI
InChI=1S/C9H10O3/c1-12-9(11)7-4-2-3-5(7)6(3)8(4)10/h3-7H,2H2,1H3/t3-,4+,5+,6-,7-/m1/s1
InChIKey
JSISJOWGBCKCEN-VOQCIKJUSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.78
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
39.09
TPSA
43.37
LogP / Solubility
WLOGP
0.24
MLOGP
0.21
Consensus LogP
0.15
Log S (ESOL)
-0.96
Class (ESOL)
Very soluble
Log S (Ali)
-1.1
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.06
Class (SILICOS-IT)
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)
-3.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8.5
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