![CAS 156329-75-8 Bicyclo[1.1.1]pentane-1-carboxylic acid, 3-acetyl- (9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/156329-75-8.gif)
CAS RN: 156329-75-8
Bicyclo[1.1.1]pentane-1-carboxylic acid, 3-acetyl- (9CI)
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: SSC-065339
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: 2
- 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.
156329-75-8 / 3-acetylbicyclo[1.1.1]pentane-1-carboxylic acid
Basic Information
CAS
156329-75-8
Multi CAS
No
Molecular Formula
C8H10O3
Molecular Weight
154.160000
Exact Mass
154.062994
SMILES
CC(=O)C12CC(C1)(C2)C(=O)O
InChI
InChI=1S/C8H10O3/c1-5(9)7-2-8(3-7,4-7)6(10)11/h2-4H2,1H3,(H,10,11)
InChIKey
JUEOPDFUPZDVKM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
37.03
TPSA
54.37
LogP / Solubility
WLOGP
0.83
MLOGP
0.73
XLogP3
-0.3
Consensus LogP
0.42
Log S (ESOL)
-1.19
Class (ESOL)
Soluble
Log S (Ali)
-1.42
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.59
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)
-3.07
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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