![CAS 83249-07-4 3-(acetyloxy)bicyclo[1.1.1]pentane-1-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/83249-07-4.gif)
CAS RN: 83249-07-4
3-(acetyloxy)bicyclo[1.1.1]pentane-1-carboxylic acid
- Product code: SSC-191128
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.
83249-07-4 / 3-acetyloxybicyclo[1.1.1]pentane-1-carboxylic acid
Basic Information
CAS
83249-07-4
Multi CAS
No
Molecular Formula
C8H10O4
Molecular Weight
170.160000
Exact Mass
170.057909
InChI
InChI=1S/C8H10O4/c1-5(9)12-8-2-7(3-8,4-8)6(10)11/h2-4H2,1H3,(H,10,11)
InChIKey
LFEBEDJATCFMRD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
38.42
TPSA
63.6
LogP / Solubility
WLOGP
0.56
MLOGP
0.49
Consensus LogP
0.35
Log S (ESOL)
-1.11
Class (ESOL)
Soluble
Log S (Ali)
-1.36
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.47
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)
-3.36
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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