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CAS 1818847-38-9 2-azaspiro[3.3]heptan-6-one trifluoroacetate molecular structure lightbox
CAS RN: 1818847-38-9

2-azaspiro[3.3]heptan-6-one trifluoroacetate

  • Product code: SSC-082686
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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, 10g, 25g
  • Available purity: >97%
  • Inventory rows with stock: 5
  • 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 1818847-38-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 1 In Stock Shenzhen Inquiry
0.25g >97% 1 In Stock Shenzhen Inquiry
1g >97% 1 In Stock Shanghai Inquiry
5g >97% 1 In Stock Shenzhen Inquiry
10g >97% 1 In Stock Hong Kong Inquiry
25g >97% 0 Out of Stock Shanghai Inquiry

1818847-38-9 / 2-azaspiro[3.3]heptan-6-one;2,2,2-trifluoroacetic acid

Standard CAS: 1818847-38-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1818847-38-9
Multi CAS
No
Molecular Formula
C8H10F3NO3
Molecular Weight
225.160000
Exact Mass
225.061278
SMILES
C1C(=O)CC12CNC2.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C6H9NO.C2HF3O2/c8-5-1-6(2-5)3-7-4-6;3-2(4,5)1(6)7/h7H,1-4H2;(H,6,7)
InChIKey
VJFPYVXEDCMULJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.75
H-bond acceptors
3
H-bond donors
2
Molar refractivity
43.23
TPSA
66.4

LogP / Solubility

WLOGP
0.57
MLOGP
0.51
XLogP3
0.57
Consensus LogP
0.55
Log S (ESOL)
-1.6
Class (ESOL)
Soluble
Log S (Ali)
-1.82
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.6
Class (SILICOS-IT)
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)
-3.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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