![CAS 1395493-25-0 tert-Butyl 3-oxo-5,7-dihydro-2H-pyrrolo[3,4-c]pyridazine-6(3H)-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1395493-25-0(2).gif)
CAS RN: 1395493-25-0
tert-Butyl 3-oxo-5,7-dihydro-2H-pyrrolo[3,4-c]pyridazine-6(3H)-carboxylate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250811 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1395493-25-0
- Purity/Analytical Methods: >99.0%
1395493-25-0 / tert-butyl 3-oxo-5,7-dihydro-2H-pyrrolo[3,4-c]pyridazine-6-carboxylate
Basic Information
CAS
1395493-25-0
Multi CAS
No
Molecular Formula
C11H15N3O3
Molecular Weight
237.250000
Exact Mass
237.111341
SMILES
CC(C)(C)OC(=O)N1CC2=CC(=O)NN=C2C1
InChI
InChI=1S/C11H15N3O3/c1-11(2,3)17-10(16)14-5-7-4-9(15)13-12-8(7)6-14/h4H,5-6H2,1-3H3,(H,13,15)
InChIKey
MLTOJIPVKVSXEM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.55
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
60.34
TPSA
75.29
LogP / Solubility
WLOGP
1.02
MLOGP
0.9
XLogP3
0.1
Consensus LogP
0.67
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.05
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)
-3.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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![CAS 1396007-85-4 1-[4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-phenyl]-cyclopropanecarboxylic acid methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1396007-85-4(2).gif)
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