![CAS 2231673-33-7 methyl 4-(2-oxoethyl)bicyclo[2.2.1]heptane-1-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2231673-33-7.gif)
CAS RN: 2231673-33-7
methyl 4-(2-oxoethyl)bicyclo[2.2.1]heptane-1-carboxylate
- Product code: SSC-108827
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: ≥95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
2231673-33-7 / methyl 4-(2-oxoethyl)bicyclo[2.2.1]heptane-1-carboxylate
Basic Information
CAS
2231673-33-7
Multi CAS
No
Molecular Formula
C11H16O3
Molecular Weight
196.240000
Exact Mass
196.109944
SMILES
COC(=O)C12CCC(C1)(CC2)CC=O
InChI
InChI=1S/C11H16O3/c1-14-9(13)11-4-2-10(8-11,3-5-11)6-7-12/h7H,2-6,8H2,1H3
InChIKey
JWFHLJLGBIBZJT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.82
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
50.65
TPSA
43.37
LogP / Solubility
WLOGP
1.7
MLOGP
1.49
XLogP3
1.2
Consensus LogP
1.46
Log S (ESOL)
-1.93
Class (ESOL)
Soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
Class (SILICOS-IT)
Moderately 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)
-2.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
Customers Also Viewed
-
(1-methylpyrazol-3-yl)methylhydrazine dihydrochloride
- CAS RN: 2231673-46-2
- Product Code: SSC-108830
-
-
[3-fluoro-1-(hydroxymethyl)cyclobutyl]methanol
- CAS RN: 2231673-56-4
- Product Code: SSC-108834
-
-
-
3-(trifluoromethyl)azetidin-3-amine dihydrochloride
- CAS RN: 2231674-32-9
- Product Code: SSC-108845
![CAS 2231673-54-2 5,6-dichloro-1H-pyrrolo[3,2-b]pyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB03382242.gif)
![CAS 2231673-56-4 [3-fluoro-1-(hydroxymethyl)cyclobutyl]methanol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2231673-56-4.gif)
