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CAS 1026796-26-8 5-AZASPIRO[2.4]HEPTANE-5-CARBOXYLICACID,1,1-DIMETHYLETHYLESTER molecular structure lightbox
CAS RN: 1026796-26-8

5-AZASPIRO[2.4]HEPTANE-5-CARBOXYLICACID,1,1-DIMETHYLETHYLESTER

  • Product code: SSC-003968
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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: >97%
  • 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 1026796-26-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 1 In Stock Shanghai Inquiry
0.25g >97% 1 In Stock Beijing Inquiry
1g >97% 1 In Stock Shenzhen Inquiry

1026796-26-8 / tert-butyl 5-azaspiro[2.4]heptane-5-carboxylate

tert-butyl 5-azaspiro[2.4]heptane-5-carboxylate | 5-AZASPIRO[2.4]HEPTANE-5-CARBOXYLICACID,1,1-DIMETHYLETHYLESTER | 5-Boc-5-azaspiro[2.4]heptane

Standard CAS: 1026796-26-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1026796-26-8
Multi CAS
No
Molecular Formula
C11H19NO2
Molecular Weight
197.270000
Exact Mass
197.141579
SMILES
CC(C)(C)OC(=O)N1CCC2(C1)CC2
InChI
InChI=1S/C11H19NO2/c1-10(2,3)14-9(13)12-7-6-11(8-12)4-5-11/h4-8H2,1-3H3
InChIKey
IDGQLKCBXKZRGT-UHFFFAOYSA-N
Synonyms
tert-butyl 5-azaspiro[2.4]heptane-5-carboxylate 5-AZASPIRO[2.4]HEPTANE-5-CARBOXYLICACID,1,1-DIMETHYLETHYLESTER 5-Boc-5-azaspiro[2.4]heptane MFCD20486020 SCHEMBL6868004

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.91
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
54.09
TPSA
29.54

LogP / Solubility

WLOGP
2.41
MLOGP
2.12
XLogP3
1.8
Consensus LogP
2.11
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.94
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)
-2.21

Drug-likeness / Medicinal Chemistry

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

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