CAS RN: 1788041-62-2
Dimethyl 6-methyl-1H-indazole-3,5-dicarboxylate
- Product code: SSC-079587
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 | Shanghai | Inquiry |
1788041-62-2 / dimethyl 6-methyl-1H-indazole-3,5-dicarboxylate
Basic Information
CAS
1788041-62-2
Multi CAS
No
Molecular Formula
C12H12N2O4
Molecular Weight
248.230000
Exact Mass
248.079707
SMILES
CC1=CC2=C(C=C1C(=O)OC)C(=NN2)C(=O)OC
InChI
InChI=1S/C12H12N2O4/c1-6-4-9-8(5-7(6)11(15)17-2)10(14-13-9)12(16)18-3/h4-5H,1-3H3,(H,13,14)
InChIKey
IENUJCRRILKSAA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
63.51
TPSA
81.28
LogP / Solubility
WLOGP
1.44
MLOGP
1.28
XLogP3
2
Consensus LogP
1.57
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.64
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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