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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
947694-76-0 / oxalic acid;2-pyridin-3-ylmorpholine
Basic Information
CAS
947694-76-0
Multi CAS
Yes
Molecular Formula
C11H14N2O5
Molecular Weight
254.240000
Exact Mass
254.090272
InChI
InChI=1S/C9H12N2O.C2H2O4/c1-2-8(6-10-3-1)9-7-11-4-5-12-9;3-1(4)2(5)6/h1-3,6,9,11H,4-5,7H2;(H,3,4)(H,5,6)
InChIKey
KVZMAWBINOBYMY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
3
Molar refractivity
61.07
TPSA
108.75
LogP / Solubility
WLOGP
-0.1
MLOGP
-0.08
XLogP3
-0.1
Consensus LogP
-0.09
Log S (ESOL)
-1.53
Class (ESOL)
Soluble
Log S (Ali)
-1.57
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.35
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
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)
-4.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
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