CAS RN: 689251-96-5
3-(1,5-DIMETHYL-1H-PYRAZOL-4-YL)-ACRYLIC ACID
- Product code: SSC-178582
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 | Shenzhen | Inquiry |
689251-96-5 / 3-(1,5-dimethylpyrazol-4-yl)prop-2-enoic acid
Basic Information
CAS
689251-96-5
Multi CAS
Yes
Molecular Formula
C8H10N2O2
Molecular Weight
166.180000
Exact Mass
166.074228
InChI
InChI=1S/C8H10N2O2/c1-6-7(3-4-8(11)12)5-9-10(6)2/h3-5H,1-2H3,(H,11,12)
InChIKey
CBOKTROFJZJRKQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
44.61
TPSA
55.12
LogP / Solubility
WLOGP
0.83
MLOGP
0.72
XLogP3
0.6
Consensus LogP
0.72
Log S (ESOL)
-1.57
Class (ESOL)
Soluble
Log S (Ali)
-1.52
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.67
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)
-3.15
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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