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CAS 171290-53-2 3-ETHYNYL-BENZONITRILE molecular structure lightbox
CAS RN: 171290-53-2

3-ETHYNYL-BENZONITRILE

Product Availability

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4 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251006 1g In stock Inquiry
Batchno.20251024 250mg In stock Inquiry
Batchno.20251009 5g In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251117 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-075452
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 5g, 25g, 0.1g, 0.25g, 10g
  • Available purity: >98%
  • Inventory rows with stock: 6
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 171290-53-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >98% 4 In Stock Shenzhen Inquiry
5g >98% 3 In Stock Shanghai Inquiry
25g >98% 2 In Stock Beijing Inquiry
0.1g >98% 1 In Stock Shenzhen Inquiry
0.25g >98% 1 In Stock Shanghai Inquiry
10g >98% 1 In Stock Shenzhen Inquiry

171290-53-2 / 3-ethynylbenzonitrile

Standard CAS: 171290-53-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
171290-53-2
Multi CAS
No
Molecular Formula
C9H5N
Molecular Weight
127.140000
Exact Mass
127.042199
SMILES
C#CC1=CC(=CC=C1)C#N
InChI
InChI=1S/C9H5N/c1-2-8-4-3-5-9(6-8)7-10/h1,3-6H
InChIKey
OFXNEEFXYBSZJQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
39.09
TPSA
23.79

LogP / Solubility

WLOGP
1.54
MLOGP
1.35
XLogP3
2
Consensus LogP
1.63
Log S (ESOL)
-2.04
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.71
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.76
Class (SILICOS-IT)
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)
-2.4

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
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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