CAS RN: 689251-97-6
(2E)-3-(1-METHYL-1H-PYRAZOL-4-YL)ACRYLIC ACID
- Product code: SSC-178583
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ＞95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞95% | 0 Out of Stock | Shanghai | Inquiry |
689251-97-6 / 3-(1-methylpyrazol-4-yl)prop-2-enoic acid
Basic Information
CAS
689251-97-6
Multi CAS
Yes
Molecular Formula
C7H8N2O2
Molecular Weight
152.150000
Exact Mass
152.058578
InChI
InChI=1S/C7H8N2O2/c1-9-5-6(4-8-9)2-3-7(10)11/h2-5H,1H3,(H,10,11)
InChIKey
PTIQETSIDLDEMZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
39.88
TPSA
55.12
LogP / Solubility
WLOGP
0.52
MLOGP
0.45
XLogP3
0.2
Consensus LogP
0.39
Log S (ESOL)
-1.31
Class (ESOL)
Soluble
Log S (Ali)
-1.18
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.32
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)
-3.28
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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