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 | Hong Kong | Inquiry |
83548-46-3 / 1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydropyrrole-1,2-dicarboxylate
Basic Information
CAS
83548-46-3
Multi CAS
Yes
Molecular Formula
C11H17NO4
Molecular Weight
227.260000
Exact Mass
227.115758
InChI
InChI=1S/C11H17NO4/c1-11(2,3)16-10(14)12-7-5-6-8(12)9(13)15-4/h5,7-8H,6H2,1-4H3/t8-/m0/s1
InChIKey
WGCPPYJWSDCBNC-QMMMGPOBSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.64
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
57.63
TPSA
55.84
LogP / Solubility
WLOGP
1.68
MLOGP
1.48
XLogP3
1.5
Consensus LogP
1.55
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.64
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.65
Class (SILICOS-IT)
Moderately 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)
-2.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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