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CAS 191599-51-6 1,3-Piperidinedicarboxylic acid, 1-(1,1-dimethylethyl) 3-ethyl ester, (3S)- (9CI) molecular structure lightbox
CAS RN: 191599-51-6

1,3-Piperidinedicarboxylic acid, 1-(1,1-dimethylethyl) 3-ethyl ester, (3S)- (9CI)

  • Product code: SSC-089729
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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: 1g
  • 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 191599-51-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

191599-51-6 / 1-O-tert-butyl 3-O-ethyl (3S)-piperidine-1,3-dicarboxylate

Standard CAS: 191599-51-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
191599-51-6
Multi CAS
No
Molecular Formula
C13H23NO4
Molecular Weight
257.330000
Exact Mass
257.162708
SMILES
CCOC(=O)[C@H]1CCCN(C1)C(=O)OC(C)(C)C
InChI
InChI=1S/C13H23NO4/c1-5-17-11(15)10-7-6-8-14(9-10)12(16)18-13(2,3)4/h10H,5-9H2,1-4H3/t10-/m0/s1
InChIKey
YCXCRFGBFZTUSU-JTQLQIEISA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.85
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
67.16
TPSA
55.84

LogP / Solubility

WLOGP
2.2
MLOGP
1.94
XLogP3
1.8
Consensus LogP
1.98
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.4
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)
-2.73

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501

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