CAS RN: 175396-30-2
Ethyl 7-oxo-4,5,6,7-tetrahydro-1h-indazole-3-carboxylate
- Product code: SSC-076972
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 |
175396-30-2 / ethyl 7-oxo-2,4,5,6-tetrahydroindazole-3-carboxylate
Basic Information
CAS
175396-30-2
Multi CAS
No
Molecular Formula
C10H12N2O3
Molecular Weight
208.210000
Exact Mass
208.084792
SMILES
CCOC(=O)C1=C2CCCC(=O)C2=NN1
InChI
InChI=1S/C10H12N2O3/c1-2-15-10(14)9-6-4-3-5-7(13)8(6)11-12-9/h2-5H2,1H3,(H,11,12)
InChIKey
XFLFPYFSAQLHCN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
51.81
TPSA
72.05
LogP / Solubility
WLOGP
1.11
MLOGP
0.97
XLogP3
1.2
Consensus LogP
1.09
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-2.07
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.17
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)
-3.21
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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