CAS RN: 1006717-20-9
1-(1,4-Benzodioxan-2-ylcarbonyl)piperazine-D8
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260302 | 1mg / 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1006717-20-9
- Purity/Analytical Methods: >99.0%
1006717-20-9 / 2,3-dihydro-1,4-benzodioxin-3-yl-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)methanone
(2,3-dihydrobenzo[b][1,4]dioxin-2-yl)(piperazin-1-yl)methanone | N-1,4-Benzodioxane-2-carbonyl piperazine | 53FEH46OYE
Basic Information
CAS
1006717-20-9
Multi CAS
Yes
Molecular Formula
C13H16N2O3
Molecular Weight
256.330000
Exact Mass
256.166306
SMILES
[2H]C1(C(N(C(C(N1)([2H])[2H])([2H])[2H])C(=O)C2COC3=CC=CC=C3O2)([2H])[2H])[2H]
InChI
InChI=1S/C13H16N2O3/c16-13(15-7-5-14-6-8-15)12-9-17-10-3-1-2-4-11(10)18-12/h1-4,12,14H,5-9H2/i5D2,6D2,7D2,8D2
InChIKey
FLUPDJNTYCSBJZ-YEBVBAJPSA-N
Synonyms
(2,3-dihydrobenzo[b][1,4]dioxin-2-yl)(piperazin-1-yl)methanone
N-1,4-Benzodioxane-2-carbonyl piperazine
53FEH46OYE
DOXAZOSIN IMPURITY B
EC 700-374-1
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
65.8
TPSA
50.8
LogP / Solubility
WLOGP
0.26
MLOGP
0.23
XLogP3
0.7
Consensus LogP
0.4
Log S (ESOL)
-1.72
Class (ESOL)
Soluble
Log S (Ali)
-1.78
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.61
Class (SILICOS-IT)
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)
-4.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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