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CAS 288569-60-8 1-cyanocyclopropyl 4-methylbenzenesulfonate molecular structure lightbox
CAS RN: 288569-60-8

1-cyanocyclopropyl 4-methylbenzenesulfonate

  • Product code: SSC-130686
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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: 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 288569-60-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

288569-60-8 / (1-cyanocyclopropyl)methyl 4-methylbenzenesulfonate

Standard CAS: 288569-60-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
288569-60-8
Multi CAS
Yes
Molecular Formula
C12H13NO3S
Molecular Weight
251.300000
Exact Mass
251.061614
InChI
InChI=1S/C12H13NO3S/c1-10-2-4-11(5-3-10)17(14,15)16-9-12(8-13)6-7-12/h2-5H,6-7,9H2,1H3
InChIKey
ZIGSROJSFJRBBT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
61.6
TPSA
67.16

LogP / Solubility

WLOGP
2
MLOGP
1.77
XLogP3
1.5
Consensus LogP
1.76
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.44
Class (SILICOS-IT)
Poorly 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)
-2.83

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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