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CAS 50907-33-0 3-(2H-TETRAZOL-5-YL)BENZONITRILE molecular structure lightbox
CAS RN: 50907-33-0

3-(2H-TETRAZOL-5-YL)BENZONITRILE

  • Product code: SSC-157659
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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: 0.1g, 0.25g, 1g, 5g
  • Available purity: >95%
  • 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 50907-33-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 0 Out of Stock Hong Kong Inquiry
0.25g >95% 0 Out of Stock Shenzhen Inquiry
1g >95% 0 Out of Stock Shenzhen Inquiry
5g >95% 0 Out of Stock Shanghai Inquiry

50907-33-0 / 3-(2H-tetrazol-5-yl)benzonitrile

Standard CAS: 50907-33-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
50907-33-0
Multi CAS
Yes
Molecular Formula
C8H5N5
Molecular Weight
171.160000
Exact Mass
171.054495
InChI
InChI=1S/C8H5N5/c9-5-6-2-1-3-7(4-6)8-10-12-13-11-8/h1-4H,(H,10,11,12,13)
InChIKey
RFUUHOIIHXKYOQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
44.33
TPSA
78.25

LogP / Solubility

WLOGP
0.74
MLOGP
0.65
XLogP3
0.9
Consensus LogP
0.76
Log S (ESOL)
-1.93
Class (ESOL)
Soluble
Log S (Ali)
-1.5
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.51
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)
-3.24

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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