CAS RN: 1193244-87-9
methyl 5-iodo-1-methyl-1H-pyrazole-3-carboxylate
- Product code: SSC-019869
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 |
1193244-87-9 / methyl 5-iodo-1-methylpyrazole-3-carboxylate
methyl 5-iodo-1-methyl-1H-pyrazole-3-carboxylate | methyl 5-iodo-1-methylpyrazole-3-carboxylate | MFCD16660450
Basic Information
CAS
1193244-87-9
Multi CAS
No
Molecular Formula
C6H7IN2O2
Molecular Weight
266.040000
Exact Mass
265.955230
SMILES
CN1C(=CC(=N1)C(=O)OC)I
InChI
InChI=1S/C6H7IN2O2/c1-9-5(7)3-4(8-9)6(10)11-2/h3H,1-2H3
InChIKey
HYDPNCNQIISDFL-UHFFFAOYSA-N
Synonyms
methyl 5-iodo-1-methyl-1H-pyrazole-3-carboxylate
methyl 5-iodo-1-methylpyrazole-3-carboxylate
MFCD16660450
1H-Pyrazole-3-carboxylic acid, 5-iodo-1-methyl-, methyl ester
SCHEMBL1312902
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
47.26
TPSA
44.12
LogP / Solubility
WLOGP
0.81
MLOGP
0.72
XLogP3
1.1
Consensus LogP
0.88
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.18
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)
-3.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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