CAS RN: 29400-84-8
4-chloro-3-methyl-1H-pyrazole-5-carboxylic acid(SALTDATA: FREE)
- Product code: SSC-132148
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
29400-84-8 / 4-chloro-5-methyl-1H-pyrazole-3-carboxylic acid
Basic Information
CAS
29400-84-8
Multi CAS
Yes
Molecular Formula
C5H5CLN2O2
Molecular Weight
160.560000
Exact Mass
160.003955
InChI
InChI=1S/C5H5ClN2O2/c1-2-3(6)4(5(9)10)8-7-2/h1H3,(H,7,8)(H,9,10)
InChIKey
FWSYEYQXPSSQMV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
35.29
TPSA
65.98
LogP / Solubility
WLOGP
1.07
MLOGP
0.94
XLogP3
1.1
Consensus LogP
1.04
Log S (ESOL)
-1.81
Class (ESOL)
Soluble
Log S (Ali)
-1.65
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.71
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)
-2.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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