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CAS 156779-10-1 Methyl 1-Benzyl-2-oxo-1,2,3,4-tetrahydropyridine-5-carboxylate molecular structure lightbox
CAS RN: 156779-10-1

Methyl 1-Benzyl-2-oxo-1,2,3,4-tetrahydropyridine-5-carboxylate

  • Product code: SSC-065898
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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, 1g, 0.25g, 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 156779-10-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 2 In Stock Beijing Inquiry
1g >95% 2 In Stock Shenzhen Inquiry
0.25g >95% 1 In Stock Shanghai Inquiry
5g >95% 1 In Stock Shanghai Inquiry

156779-10-1 / (S)-2-methyl-N-(2,2,2-trifluoroethylidene)propane-2-sulfinamide

Standard CAS: 156779-10-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
156779-10-1
Multi CAS
No
Molecular Formula
C6H10F3NOS
Molecular Weight
201.210000
Exact Mass
201.043520
SMILES
CC(C)(C)[S@](=O)N=CC(F)(F)F
InChI
InChI=1S/C14H15NO3/c1-18-14(17)12-7-8-13(16)15(10-12)9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3
InChIKey
MDGYQYIBDUHPHC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
42.44
TPSA
29.43

LogP / Solubility

WLOGP
2.08
MLOGP
1.83
XLogP3
1.5
Consensus LogP
1.8
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.82
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Flammable
Signal
Warning
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501

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