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CAS 1245645-96-8 tert-butyl 7-cyano-8-oxo-5-azaspiro[3.4]octane-5-carboxylate molecular structure lightbox
CAS RN: 1245645-96-8

tert-butyl 7-cyano-8-oxo-5-azaspiro[3.4]octane-5-carboxylate

  • Product code: SSC-028465
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.05g, 0.1g, 0.25g, 1g
  • Available purity: ≥97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1245645-96-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.05g ≥97% 0 Out of Stock Shanghai Inquiry
0.1g ≥97% 0 Out of Stock Shanghai Inquiry
0.25g ≥97% 0 Out of Stock Hong Kong Inquiry
1g ≥97% 0 Out of Stock Hong Kong Inquiry

1245645-96-8 / tert-butyl 7-cyano-8-oxo-5-azaspiro[3.4]octane-5-carboxylate

Standard CAS: 1245645-96-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1245645-96-8
Multi CAS
No
Molecular Formula
C13H18N2O3
Molecular Weight
250.290000
Exact Mass
250.131742
SMILES
CC(C)(C)OC(=O)N1CC(C(=O)C12CCC2)C#N
InChI
InChI=1S/C13H18N2O3/c1-12(2,3)18-11(17)15-8-9(7-14)10(16)13(15)5-4-6-13/h9H,4-6,8H2,1-3H3
InChIKey
ASLVWZVGVXNVBX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.77
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
63.63
TPSA
70.4

LogP / Solubility

WLOGP
1.87
MLOGP
1.65
XLogP3
1.4
Consensus LogP
1.64
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.96
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)
-2.92

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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