CAS RN: 514800-80-7
4-chloro-1,5-dimethyl-1H-pyrazole-3-carboxylic acid(SALTDATA: FREE)
- Product code: SSC-158327
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 |
514800-80-7 / 4-chloro-1,5-dimethylpyrazole-3-carboxylic acid
Basic Information
CAS
514800-80-7
Multi CAS
No
Molecular Formula
C6H7CLN2O2
Molecular Weight
174.580000
Exact Mass
174.019605
InChI
InChI=1S/C6H7ClN2O2/c1-3-4(7)5(6(10)11)8-9(3)2/h1-2H3,(H,10,11)
InChIKey
MBPORVLOAPWZHK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
39.91
TPSA
55.12
LogP / Solubility
WLOGP
1.08
MLOGP
0.95
XLogP3
1.1
Consensus LogP
1.04
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-1.77
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.81
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)
-3.02
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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