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CAS 163343-71-3 ETHYL (S)-(-)-NIPECOTATE-D-TARTRATE molecular structure lightbox
CAS RN: 163343-71-3

ETHYL (S)-(-)-NIPECOTATE-D-TARTRATE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260110 5g / 25g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS163343-71-3
  • Purity/Analytical Methods: >99.0%
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163343-71-3 / (2S,3S)-2,3-dihydroxybutanedioic acid;ethyl (3S)-piperidine-3-carboxylate

Standard CAS: 163343-71-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
163343-71-3
Multi CAS
No
Molecular Formula
C12H21NO8
Molecular Weight
307.300000
Exact Mass
307.126717
SMILES
CCOC(=O)[C@H]1CCCNC1.[C@H]([C@@H](C(=O)O)O)(C(=O)O)O
InChI
InChI=1S/C8H15NO2.C4H6O6/c1-2-11-8(10)7-4-3-5-9-6-7;5-1(3(7)8)2(6)4(9)10/h7,9H,2-6H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t7-;1-,2-/m00/s1
InChIKey
HHPGQKZOPPDLNH-ZZQRGORHSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
0.75
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
5
Molar refractivity
69.51
TPSA
153.39

LogP / Solubility

WLOGP
-1.57
MLOGP
-1.37
XLogP3
-1.57
Consensus LogP
-1.5
Log S (ESOL)
-0.42
Class (ESOL)
Very soluble
Log S (Ali)
-0.94
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.95
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4

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