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CAS 21743-68-0 (5-PHENYL-TETRAZOL-2-YL)-ACETIC ACID molecular structure lightbox
CAS RN: 21743-68-0

(5-PHENYL-TETRAZOL-2-YL)-ACETIC ACID

  • Product code: SSC-105012
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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: 0.25g
  • 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 21743-68-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

21743-68-0 / 2-(5-phenyltetrazol-2-yl)acetic acid

Standard CAS: 21743-68-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21743-68-0
Multi CAS
No
Molecular Formula
C9H8N4O2
Molecular Weight
204.190000
Exact Mass
204.064726
SMILES
C1=CC=C(C=C1)C2=NN(N=N2)CC(=O)O
InChI
InChI=1S/C9H8N4O2/c14-8(15)6-13-11-9(10-12-13)7-4-2-1-3-5-7/h1-5H,6H2,(H,14,15)
InChIKey
HXVZLHXCUVJOAQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
50.89
TPSA
80.9

LogP / Solubility

WLOGP
0.42
MLOGP
0.37
XLogP3
1.5
Consensus LogP
0.76
Log S (ESOL)
-1.72
Class (ESOL)
Soluble
Log S (Ali)
-1.54
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.7
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.66

Drug-likeness / Medicinal Chemistry

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

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