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CAS 935-02-4 3-Phenyl-2-propynenitrile molecular structure lightbox
CAS RN: 935-02-4

3-Phenyl-2-propynenitrile

Product Availability

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250415 1g In stock Shanghai, Shandong Inquiry
Batchno.20250429 200mg In stock Shanghai, Hebei Inquiry
  • Product code: SSC-207761
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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: ≥98%
  • 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 935-02-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 0 Out of Stock Beijing Inquiry

935-02-4 / 3-phenylprop-2-ynenitrile

Standard CAS: 935-02-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
935-02-4
Multi CAS
Yes
Molecular Formula
C9H5N
Molecular Weight
127.140000
Exact Mass
127.042199
InChI
InChI=1S/C9H5N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H
InChIKey
IYXVSRXFGYDNEV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
38.93
TPSA
23.79

LogP / Solubility

WLOGP
1.56
MLOGP
1.37
XLogP3
2.2
Consensus LogP
1.71
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.73
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.78
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)
-2.39

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

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