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CAS 14562-04-0 Cyanomethyl p-toluenesulfonate molecular structure lightbox
CAS RN: 14562-04-0

Cyanomethyl p-toluenesulfonate

  • Product code: SSC-056899
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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: >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 14562-04-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >97% 0 Out of Stock Shenzhen Inquiry

14562-04-0 / cyanomethyl 4-methylbenzenesulfonate

Standard CAS: 14562-04-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
14562-04-0
Multi CAS
No
Molecular Formula
C9H9NO3S
Molecular Weight
211.240000
Exact Mass
211.030314
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC#N
InChI
InChI=1S/C9H9NO3S/c1-8-2-4-9(5-3-8)14(11,12)13-7-6-10/h2-5H,7H2,1H3
InChIKey
PFXOLUYGXYEFOR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
49.93
TPSA
67.16

LogP / Solubility

WLOGP
1.22
MLOGP
1.08
XLogP3
1.4
Consensus LogP
1.23
Log S (ESOL)
-2.04
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.41
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
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317

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