![CAS 1395492-96-2 tert-Butyl 1-Methyl-4,5-dihydro-1H-pyrazolo[3,4-c]pyridine-6(7H)-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1395492-96-2(2).gif)
CAS RN: 1395492-96-2
tert-Butyl 1-Methyl-4,5-dihydro-1H-pyrazolo[3,4-c]pyridine-6(7H)-carboxylate
- Product code: SSC-050174
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1395492-96-2 / tert-butyl 1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
Basic Information
CAS
1395492-96-2
Multi CAS
No
Molecular Formula
C12H19N3O2
Molecular Weight
237.300000
Exact Mass
237.147727
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1)N(N=C2)C
InChI
InChI=1S/C12H19N3O2/c1-12(2,3)17-11(16)15-6-5-9-7-13-14(4)10(9)8-15/h7H,5-6,8H2,1-4H3
InChIKey
JHTDCUMBOUSELE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
63.56
TPSA
47.36
LogP / Solubility
WLOGP
1.71
MLOGP
1.51
XLogP3
1
Consensus LogP
1.41
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
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)
-2.95
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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