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Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 25g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 25g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1523571-19-8 / oxalic acid;bis(1-(oxetan-3-yl)piperazine)
Basic Information
CAS
1523571-19-8
Multi CAS
No
Molecular Formula
C16H30N4O6
Molecular Weight
374.430000
Exact Mass
374.216535
SMILES
C1CN(CCN1)C2COC2.C1CN(CCN1)C2COC2.C(=O)(C(=O)O)O
InChI
InChI=1S/2C7H14N2O.C2H2O4/c2*1-3-9(4-2-8-1)7-5-10-6-7;3-1(4)2(5)6/h2*7-8H,1-6H2;(H,3,4)(H,5,6)
InChIKey
DOJSJNFGIBAYPU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Fraction Csp3
0.88
Rotatable bonds
2
H-bond acceptors
8
H-bond donors
4
Molar refractivity
93.37
TPSA
123.6
LogP / Solubility
WLOGP
-2.26
MLOGP
-1.97
XLogP3
-2.26
Consensus LogP
-2.16
Log S (ESOL)
-0.6
Class (ESOL)
Very soluble
Log S (Ali)
-1
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.46
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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