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CAS 449758-25-2 2-(1H-TETRAZOL-1-YL)BENZONITRILE molecular structure lightbox
CAS RN: 449758-25-2

2-(1H-TETRAZOL-1-YL)BENZONITRILE

  • Product code: SSC-152853
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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: 0.1g, 0.25g, 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 3
  • 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 449758-25-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 5 In Stock Shenzhen Inquiry
0.25g ≥95% 5 In Stock Beijing Inquiry
1g ≥95% 1 In Stock Shenzhen Inquiry

449758-25-2 / 2-(tetrazol-1-yl)benzonitrile

Standard CAS: 449758-25-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
449758-25-2
Multi CAS
No
Molecular Formula
C8H5N5
Molecular Weight
171.160000
Exact Mass
171.054495
InChI
InChI=1S/C8H5N5/c9-5-7-3-1-2-4-8(7)13-6-10-11-12-13/h1-4,6H
InChIKey
DPNMYFLWCVGHAG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
43.87
TPSA
67.39

LogP / Solubility

WLOGP
0.53
MLOGP
0.47
XLogP3
0.8
Consensus LogP
0.6
Log S (ESOL)
-1.8
Class (ESOL)
Soluble
Log S (Ali)
-1.35
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.34
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)
-3.38

Drug-likeness / Medicinal Chemistry

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

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