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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
487048-28-2 / 1-O-tert-butyl 2-O-methyl (2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylate
Basic Information
CAS
487048-28-2
Multi CAS
Yes
Molecular Formula
C12H18N2O4
Molecular Weight
254.280000
Exact Mass
254.126657
InChI
InChI=1S/C12H18N2O4/c1-12(2,3)18-11(16)14-7-8(6-13)5-9(14)10(15)17-4/h8-9H,5,7H2,1-4H3/t8-,9+/m1/s1
InChIKey
GHLKJIQVORAVHE-BDAKNGLRSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
62.46
TPSA
79.63
LogP / Solubility
WLOGP
1.31
MLOGP
1.16
XLogP3
0.9
Consensus LogP
1.12
Log S (ESOL)
-2.17
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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