CAS RN: 1134691-09-0
2-(1-Methyl-1H-pyrazol-4-yl)-2-oxoacetic 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.20250228 | 100mg / 250mg / 500mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS1134691-09-0
- Purity/Analytical Methods: >99.0%
1134691-09-0 / 2-(1-methylpyrazol-4-yl)-2-oxoacetic acid
2-(1-methyl-1H-pyrazol-4-yl)-2-oxoacetic acid | RefChem:451064 | 842-776-0
Basic Information
CAS
1134691-09-0
Multi CAS
No
Molecular Formula
C6H6N2O3
Molecular Weight
154.120000
Exact Mass
154.037842
SMILES
CN1C=C(C=N1)C(=O)C(=O)O
InChI
InChI=1S/C6H6N2O3/c1-8-3-4(2-7-8)5(9)6(10)11/h2-3H,1H3,(H,10,11)
InChIKey
AIURWSUYOAFKMN-UHFFFAOYSA-N
Synonyms
2-(1-methyl-1H-pyrazol-4-yl)-2-oxoacetic acid
RefChem:451064
842-776-0
2-(1-methylpyrazol-4-yl)-2-oxoacetic acid
SCHEMBL17007892
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
35.17
TPSA
72.19
LogP / Solubility
WLOGP
-0.31
MLOGP
-0.28
XLogP3
-0.4
Consensus LogP
-0.33
Log S (ESOL)
-0.8
Class (ESOL)
Very soluble
Log S (Ali)
-0.6
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.64
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)
-3.88
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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