CAS RN: 1172229-72-9
5-Chloro-1-methyl-1H-pyrazole-3-carboxylic acidethylester
- Product code: SSC-017097
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 |
1172229-72-9 / ethyl 5-chloro-1-methylpyrazole-3-carboxylate
ethyl 5-chloro-1-methyl-1H-pyrazole-3-carboxylate | MFCD10699191 | ethyl 5-chloro-1-methylpyrazole-3-carboxylate
Basic Information
CAS
1172229-72-9
Multi CAS
No
Molecular Formula
C7H9ClN2O2
Molecular Weight
188.610000
Exact Mass
188.035255
SMILES
CCOC(=O)C1=NN(C(=C1)Cl)C
InChI
InChI=1S/C7H9ClN2O2/c1-3-12-7(11)5-4-6(8)10(2)9-5/h4H,3H2,1-2H3
InChIKey
NZXVQPKDTOICGR-UHFFFAOYSA-N
Synonyms
ethyl 5-chloro-1-methyl-1H-pyrazole-3-carboxylate
MFCD10699191
ethyl 5-chloro-1-methylpyrazole-3-carboxylate
ethyl 5-chloro-1-methyl-pyrazole-3-carboxylate
1H-Pyrazole-3-carboxylic acid, 5-chloro-1-methyl-, ethyl ester
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
44.17
TPSA
44.12
LogP / Solubility
WLOGP
1.25
MLOGP
1.1
XLogP3
1.7
Consensus LogP
1.35
Log S (ESOL)
-1.97
Class (ESOL)
Soluble
Log S (Ali)
-2.01
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.16
Class (SILICOS-IT)
Moderately 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)
-2.98
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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![CAS 1172341-29-5 8-BroMo-5-Methyl[1,2,4]-Triazolo[1,5-a]pyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1172341-29-5.gif)
