CAS RN: 1354706-29-8
3-(1-methyl-1H-pyrazol-3-yl)propiolic 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.20250504 | 100mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1354706-29-8
- Purity/Analytical Methods: >99.0%
1354706-29-8 / 3-(1-methylpyrazol-3-yl)prop-2-ynoic acid
Basic Information
CAS
1354706-29-8
Multi CAS
No
Molecular Formula
C7H6N2O2
Molecular Weight
150.130000
Exact Mass
150.042927
SMILES
CN1C=CC(=N1)C#CC(=O)O
InChI
InChI=1S/C7H6N2O2/c1-9-5-4-6(8-9)2-3-7(10)11/h4-5H,1H3,(H,10,11)
InChIKey
NRMQEJDZSIUKIU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
37.72
TPSA
55.12
LogP / Solubility
WLOGP
-0.14
MLOGP
-0.13
XLogP3
0.4
Consensus LogP
0.04
Log S (ESOL)
-1.02
Class (ESOL)
Soluble
Log S (Ali)
-0.69
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.52
Class (SILICOS-IT)
Very 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)
-3.74
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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