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CAS 887594-13-0 3-(2-CYANO-ACETYL)-AZETIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER molecular structure lightbox
CAS RN: 887594-13-0

3-(2-CYANO-ACETYL)-AZETIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

  • Product code: SSC-200411
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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: 5g
  • Available purity: ≥95%
  • 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 887594-13-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

887594-13-0 / tert-butyl 3-(2-cyanoacetyl)azetidine-1-carboxylate

Standard CAS: 887594-13-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
887594-13-0
Multi CAS
No
Molecular Formula
C11H16N2O3
Molecular Weight
224.260000
Exact Mass
224.116092
InChI
InChI=1S/C11H16N2O3/c1-11(2,3)16-10(15)13-6-8(7-13)9(14)4-5-12/h8H,4,6-7H2,1-3H3
InChIKey
MWQMPWWBTIXHQH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.73
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
56.53
TPSA
70.4

LogP / Solubility

WLOGP
1.34
MLOGP
1.18
XLogP3
0.5
Consensus LogP
1.01
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.47
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)
-3.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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