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CAS 5176-32-9 3-methyl-1-(4-methylphenyl)-1,2-diaza-3-azoniacyclopent-3-en-5-one molecular structure lightbox
CAS RN: 5176-32-9

3-methyl-1-(4-methylphenyl)-1,2-diaza-3-azoniacyclopent-3-en-5-one

  • Product code: SSC-158699
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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
  • Available purity: >95%
  • Inventory rows with stock: 3
  • 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 5176-32-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 5 In Stock Hong Kong Inquiry
0.25g >95% 5 In Stock Shanghai Inquiry
1g >95% 5 In Stock Hong Kong Inquiry

5176-32-9 / tert-butyl (1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate

Standard CAS: 5176-32-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5176-32-9
Multi CAS
Yes
Molecular Formula
C15H19NO2
Molecular Weight
245.320000
Exact Mass
245.141579
InChI
InChI=1S/C15H19NO2/c1-15(2,3)18-14(17)16-12-8-9-13(16)11-7-5-4-6-10(11)12/h4-7,12-13H,8-9H2,1-3H3
InChIKey
IHCQOSBQHZXJBE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
69.23
TPSA
29.54

LogP / Solubility

WLOGP
3.81
MLOGP
3.36
XLogP3
2.7
Consensus LogP
3.29
Log S (ESOL)
-4.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.42
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
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)
-1.51

Drug-likeness / Medicinal Chemistry

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

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