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, 5g
- Available purity: >97%
- Inventory rows with stock: 4
- 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.
95924-34-8 / methyl 2,2-dimethylbut-3-ynoate
Basic Information
CAS
95924-34-8
Multi CAS
No
Molecular Formula
C7H10O2
Molecular Weight
126.150000
Exact Mass
126.068080
InChI
InChI=1S/C7H10O2/c1-5-7(2,3)6(8)9-4/h1H,2-4H3
InChIKey
JALDGRUZXZRJGJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.57
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
34.63
TPSA
26.3
LogP / Solubility
WLOGP
0.82
MLOGP
0.71
XLogP3
1.3
Consensus LogP
0.94
Log S (ESOL)
-1.07
Class (ESOL)
Soluble
Log S (Ali)
-1.19
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.28
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)
-2.91
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
1.5
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![CAS 95939-10-9 8-benzyl-1-cyclohexyl-1,3,8-triazaspiro[4,5]decan-4-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/95939-10-9.gif)
