CAS RN: 1026680-07-8
LB-100
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock2 grade groups
- Product code: SSC-003945
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1026680-07-8 / 3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
NSC645651 | CHEMBL2006185 | IYKUSRPMMWSDJM-UHFFFAOYSA-
Basic Information
CAS
1026680-07-8
Multi CAS
Yes
Molecular Formula
C13H20N2O4
Molecular Weight
268.310000
Exact Mass
268.142307
SMILES
CN1CCN(CC1)C(=O)C2C3CCC(C2C(=O)O)O3
InChI
InChI=1S/C13H20N2O4/c1-14-4-6-15(7-5-14)12(16)10-8-2-3-9(19-8)11(10)13(17)18/h8-11H,2-7H2,1H3,(H,17,18)
InChIKey
JUQMLSGOTNKJKI-UHFFFAOYSA-N
Synonyms
NSC645651
CHEMBL2006185
IYKUSRPMMWSDJM-UHFFFAOYSA-
NSC-645651
NCI60_015629
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.85
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
66.59
TPSA
70.08
LogP / Solubility
WLOGP
-0.36
MLOGP
-0.31
XLogP3
-3
Consensus LogP
-1.22
Log S (ESOL)
-1.14
Class (ESOL)
Soluble
Log S (Ali)
-1.5
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.34
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)
-4.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
5.5
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