CAS RN: 1251017-61-4
7,8-Dihydro-4H,6H-1,5,8A-Triaza-Azulene-5,7-Dicarboxylic Acid 5-Tert-Butyl Ester(WX140191)
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.20250503 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1251017-61-4
- Purity/Analytical Methods: >99.0%
1251017-61-4 / 5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxylic acid
Basic Information
CAS
1251017-61-4
Multi CAS
No
Molecular Formula
C13H19N3O4
Molecular Weight
281.310000
Exact Mass
281.137556
SMILES
CC(C)(C)OC(=O)N1CC(CN2C(=CC=N2)C1)C(=O)O
InChI
InChI=1S/C13H19N3O4/c1-13(2,3)20-12(19)15-6-9(11(17)18)7-16-10(8-15)4-5-14-16/h4-5,9H,6-8H2,1-3H3,(H,17,18)
InChIKey
NIRFFGUWLCEYLP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
5
Fraction Csp3
0.62
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
70
TPSA
84.66
LogP / Solubility
WLOGP
1.33
MLOGP
1.18
XLogP3
0.2
Consensus LogP
0.9
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.72
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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