CAS RN: 1076199-22-8
4-Boc-1-(1,4-benzodioxan-2-ylcarbonyl)piperazine
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.20250126 | 500mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1076199-22-8
- Purity/Analytical Methods: >99.0%
1076199-22-8 / tert-butyl 4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carboxylate
4-Boc-1-(1,4-benzodioxan-2-ylcarbonyl)piperazine | tert-Butyl 4-(2,3-Dihydrobenzo[b][1,4]dioxine-2-carbonyl)piperazine-1-carboxylate | tert-butyl 4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazine-1-carboxylate
Basic Information
CAS
1076199-22-8
Multi CAS
Yes
Molecular Formula
C18H24N2O5
Molecular Weight
348.400000
Exact Mass
348.168522
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C(=O)C2COC3=CC=CC=C3O2
InChI
InChI=1S/C18H24N2O5/c1-18(2,3)25-17(22)20-10-8-19(9-11-20)16(21)15-12-23-13-6-4-5-7-14(13)24-15/h4-7,15H,8-12H2,1-3H3
InChIKey
VGZNAIDAUTTZNO-UHFFFAOYSA-N
Synonyms
4-Boc-1-(1,4-benzodioxan-2-ylcarbonyl)piperazine
tert-Butyl 4-(2,3-Dihydrobenzo[b][1,4]dioxine-2-carbonyl)piperazine-1-carboxylate
tert-butyl 4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazine-1-carboxylate
tert-butyl 4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carboxylate
4-(2,3-Dihydro-benzo[1,4]dioxine-2-carbonyl)-piperazine-1-carboxylic acid tert-butyl ester
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
90.74
TPSA
68.31
LogP / Solubility
WLOGP
1.91
MLOGP
1.69
XLogP3
2
Consensus LogP
1.87
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
Class (SILICOS-IT)
Poorly 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)
-3.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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