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CAS 131278-84-7 Ethyl (2R,4R)-4-methyl-2-piperidinecarboxylate L-(+)-tartarate molecular structure lightbox
CAS RN: 131278-84-7

Ethyl (2R,4R)-4-methyl-2-piperidinecarboxylate L-(+)-tartarate

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260312 5g / 10g / 25g / 50g / 100g / 500g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS131278-84-7
  • Purity/Analytical Methods: >99.0%
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131278-84-7 / (2R,3R)-2,3-dihydroxybutanedioic acid;ethyl (2R,4R)-4-methylpiperidine-2-carboxylate

Standard CAS: 131278-84-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
131278-84-7
Multi CAS
No
Molecular Formula
C13H23NO8
Molecular Weight
321.320000
Exact Mass
321.142367
SMILES
CCOC(=O)[C@H]1C[C@@H](CCN1)C.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
InChI
InChI=1S/C9H17NO2.C4H6O6/c1-3-12-9(11)8-6-7(2)4-5-10-8;5-1(3(7)8)2(6)4(9)10/h7-8,10H,3-6H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t7-,8-;1-,2-/m11/s1
InChIKey
LKQJOTYRDSQDNJ-SKDUITIKSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.77
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
5
Molar refractivity
74.11
TPSA
153.39

LogP / Solubility

WLOGP
-1.18
MLOGP
-1.03
XLogP3
-1.18
Consensus LogP
-1.13
Log S (ESOL)
-0.76
Class (ESOL)
Very soluble
Log S (Ali)
-1.34
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.37
Class (SILICOS-IT)
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)
-5.52

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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