CAS RN: 1251014-84-2
7-Hydroxymethyl-7,8-Dihydro-4H,6H-1,5,8A-Triaza-Azulene-5-Carboxylic Acid Tert-Butyl Ester(WX140192)
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.20250525 | 1mg / 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1251014-84-2
- Purity/Analytical Methods: >99.0%
1251014-84-2 / tert-butyl 7-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
Basic Information
CAS
1251014-84-2
Multi CAS
No
Molecular Formula
C13H21N3O3
Molecular Weight
267.320000
Exact Mass
267.158292
SMILES
CC(C)(C)OC(=O)N1CC(CN2C(=CC=N2)C1)CO
InChI
InChI=1S/C13H21N3O3/c1-13(2,3)19-12(18)15-6-10(9-17)7-16-11(8-15)4-5-14-16/h4-5,10,17H,6-9H2,1-3H3
InChIKey
KAKGPQPJSNUNBV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.69
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
69.45
TPSA
67.59
LogP / Solubility
WLOGP
1.24
MLOGP
1.1
XLogP3
0.2
Consensus LogP
0.85
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.65
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.55
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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