![CAS 2090676-64-3 methyl 4-(hydroxymethyl)bicyclo[2.1.1]hexane-1-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2090676-64-3.png)
CAS RN: 2090676-64-3
methyl 4-(hydroxymethyl)bicyclo[2.1.1]hexane-1-carboxylate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250228 | 100mg / 1g | Out of stock | 15 business days | Inquiry |
- Product code: SSC-098560
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: >97%
- 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.
2090676-64-3 / methyl 4-(hydroxymethyl)bicyclo[2.1.1]hexane-1-carboxylate
Basic Information
CAS
2090676-64-3
Multi CAS
No
Molecular Formula
C9H14O3
Molecular Weight
170.210000
Exact Mass
170.094294
SMILES
COC(=O)C12CCC(C1)(C2)CO
InChI
InChI=1S/C9H14O3/c1-12-7(11)9-3-2-8(4-9,5-9)6-10/h10H,2-6H2,1H3
InChIKey
JWCNUNHJCKGXDJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.89
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
42.44
TPSA
46.53
LogP / Solubility
WLOGP
0.71
MLOGP
0.62
XLogP3
0.3
Consensus LogP
0.54
Log S (ESOL)
-1.21
Class (ESOL)
Soluble
Log S (Ali)
-1.47
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.6
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)
-3.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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