CAS RN: 52418-50-5
4,4-diMethyl-2-pentynoic acid
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.20260502 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS52418-50-5
- Purity/Analytical Methods: >99.0%
52418-50-5 / 4,4-dimethylpent-2-ynoic acid
Basic Information
CAS
52418-50-5
Multi CAS
No
Molecular Formula
C7H10O2
Molecular Weight
126.150000
Exact Mass
126.068080
InChI
InChI=1S/C7H10O2/c1-7(2,3)5-4-6(8)9/h1-3H3,(H,8,9)
InChIKey
NAQCQFVKNLZQHE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.57
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
34.87
TPSA
37.3
LogP / Solubility
WLOGP
1.12
MLOGP
0.98
XLogP3
2.1
Consensus LogP
1.4
Log S (ESOL)
-1.33
Class (ESOL)
Soluble
Log S (Ali)
-1.4
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.41
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)
-2.69
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
Customers Also Viewed
-
DL-N-BENZOYL-2-BENZYLSERINE
- CAS RN: 52421-48-4
- Product Code: starshine_CAS52421-48-4
- Purity/Analytical method: >99.0%
-
4-ETHYL-6-HYDROXY-2-METHYLPYRIMIDINE
- CAS RN: 52421-75-7
- Product Code: starshine_CAS52421-75-7
- Purity/Analytical method: >99.0%
-
-
-
Pyridine, 5-(chloromethyl)-2-methyl- (6CI,9CI)
- CAS RN: 52426-66-1
- Product Code: SSC-159533
-
6-Methyl-3-pyridineacetonitrile
- CAS RN: 52426-67-2
- Product Code: starshine_CAS52426-67-2
- Purity/Analytical method: >99.0%
