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CAS 78734-62-0 2-CHLORO-N-(1-CYANO-1-CYCLOPROPYLETHYL)ACETAMIDE molecular structure lightbox
CAS RN: 78734-62-0

2-CHLORO-N-(1-CYANO-1-CYCLOPROPYLETHYL)ACETAMIDE

  • Product code: SSC-188058
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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: 0.25g
  • 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 78734-62-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

78734-62-0 / 2-chloro-N-(1-cyano-1-cyclopropylethyl)acetamide

Standard CAS: 78734-62-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
78734-62-0
Multi CAS
No
Molecular Formula
C8H11CLN2O
Molecular Weight
186.640000
Exact Mass
186.055991
InChI
InChI=1S/C8H11ClN2O/c1-8(5-10,6-2-3-6)11-7(12)4-9/h6H,2-4H2,1H3,(H,11,12)
InChIKey
MKSQURQXAPQYAE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.75
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
45.6
TPSA
52.89

LogP / Solubility

WLOGP
1.03
MLOGP
0.91
XLogP3
0.9
Consensus LogP
0.95
Log S (ESOL)
-1.45
Class (ESOL)
Soluble
Log S (Ali)
-1.84
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.09
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)
-3.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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