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CAS 231622-09-6 3-CARBOXYMETHOXY-PIPERIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER molecular structure lightbox
CAS RN: 231622-09-6

3-CARBOXYMETHOXY-PIPERIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

  • Product code: SSC-112699
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 231622-09-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

231622-09-6 / 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyacetic acid

Standard CAS: 231622-09-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
231622-09-6
Multi CAS
No
Molecular Formula
C12H21NO5
Molecular Weight
259.300000
Exact Mass
259.141973
SMILES
CC(C)(C)OC(=O)N1CCCC(C1)OCC(=O)O
InChI
InChI=1S/C12H21NO5/c1-12(2,3)18-11(16)13-6-4-5-9(7-13)17-8-10(14)15/h9H,4-8H2,1-3H3,(H,14,15)
InChIKey
YYLYNLCAWXUCDY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.83
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
64.42
TPSA
76.07

LogP / Solubility

WLOGP
1.49
MLOGP
1.32
XLogP3
1.1
Consensus LogP
1.3
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.76
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.94
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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