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CAS 501431-08-9 Racemic-(1S,3S,4R,6S)-2-Tert-Butyl 3-Ethyl 6-Hydroxy-2-Azabicyclo[2.2.1]Heptane-2,3-Dicarboxylate molecular structure lightbox
CAS RN: 501431-08-9

Racemic-(1S,3S,4R,6S)-2-Tert-Butyl 3-Ethyl 6-Hydroxy-2-Azabicyclo[2.2.1]Heptane-2,3-Dicarboxylate

  • Product code: SSC-156549
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: >95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 501431-08-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 2 In Stock Beijing Inquiry
0.25g >95% 2 In Stock Shenzhen Inquiry
1g >95% 2 In Stock Shanghai Inquiry
5g >95% 2 In Stock Shenzhen Inquiry

501431-08-9 / 2-O-tert-butyl 3-O-ethyl (1S,3S,4R,6S)-6-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate

Standard CAS: 501431-08-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
501431-08-9
Multi CAS
Yes
Molecular Formula
C14H23NO5
Molecular Weight
285.340000
Exact Mass
285.157623
InChI
InChI=1S/C14H23NO5/c1-5-19-12(17)11-8-6-9(10(16)7-8)15(11)13(18)20-14(2,3)4/h8-11,16H,5-7H2,1-4H3/t8-,9+,10+,11+/m1/s1
InChIKey
ZSZLTQSQRKYFTJ-RCWTZXSCSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.86
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
71.01
TPSA
76.07

LogP / Solubility

WLOGP
1.31
MLOGP
1.16
XLogP3
1.4
Consensus LogP
1.29
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.84
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)
-3.53

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
5.5

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