![CAS 2091699-63-5 3-ethynylbicyclo[1.1.1]pentane-1-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2091699-63-5.png)
CAS RN: 2091699-63-5
3-ethynylbicyclo[1.1.1]pentane-1-carboxylic acid
- Product code: SSC-098802
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: 1
- 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.
2091699-63-5 / 3-ethynylbicyclo[1.1.1]pentane-1-carboxylic acid
Basic Information
CAS
2091699-63-5
Multi CAS
No
Molecular Formula
C8H8O2
Molecular Weight
136.150000
Exact Mass
136.052429
SMILES
C#CC12CC(C1)(C2)C(=O)O
InChI
InChI=1S/C8H8O2/c1-2-7-3-8(4-7,5-7)6(9)10/h1H,3-5H2,(H,9,10)
InChIKey
SWXVUZAXPWUGDC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.62
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
35.19
TPSA
37.3
LogP / Solubility
WLOGP
0.87
MLOGP
0.76
XLogP3
0.6
Consensus LogP
0.74
Log S (ESOL)
-1.17
Class (ESOL)
Soluble
Log S (Ali)
-1.31
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.39
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)
-2.93
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
-
5-Pyrimidinecarboxylic acid, 4-amino-6-chloro-, methyl ester
- CAS RN: 2091735-99-6
- Product Code: SSC-098818
-
-
methyl 3-bromo-1H-pyrrolo[2,3-c]pyridine-5-carboxylate
- CAS RN: 2091796-77-7
- Product Code: starshine_CAS2091796-77-7
- Purity/Analytical method: >99.0%
-
-
Benzenamine, 4,4′-(1,1-dioxidobenzo[b]thiophene-2,3-diyl)bis[N,N-diphenyl-
- CAS RN: 2091868-86-7
- Product Code: SSC-098850
-
5-Quinoxalinecarboxylic acid, 2-chloro-, methyl ester
- CAS RN: 2092029-47-3
- Product Code: SSC-098876
![CAS 2091796-77-7 methyl 3-bromo-1H-pyrrolo[2,3-c]pyridine-5-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2091796-77-7.png)
![CAS 2091868-86-7 Benzenamine, 4,4′-(1,1-dioxidobenzo[b]thiophene-2,3-diyl)bis[N,N-diphenyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2091868-86-7.png)
