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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
141870-95-3 / 1-O-benzyl 2-O-methyl 2-methylpyrrolidine-1,2-dicarboxylate
Basic Information
CAS
141870-95-3
Multi CAS
No
Molecular Formula
C15H19NO4
Molecular Weight
277.310000
Exact Mass
277.131408
SMILES
CC1(CCCN1C(=O)OCC2=CC=CC=C2)C(=O)OC
InChI
InChI=1S/C15H19NO4/c1-15(13(17)19-2)9-6-10-16(15)14(18)20-11-12-7-4-3-5-8-12/h3-5,7-8H,6,9-11H2,1-2H3
InChIKey
UUZYJNOJPVEUBY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
72.99
TPSA
55.84
LogP / Solubility
WLOGP
2.35
MLOGP
2.08
XLogP3
2.3
Consensus LogP
2.24
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
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)
-2.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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