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CAS 125620-16-8 3-(1H-TETRAZOL-1-YL)PHENOL molecular structure lightbox
CAS RN: 125620-16-8

3-(1H-TETRAZOL-1-YL)PHENOL

  • Product code: SSC-030387
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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: 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 125620-16-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

125620-16-8 / 3-(tetrazol-1-yl)phenol

Standard CAS: 125620-16-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
125620-16-8
Multi CAS
No
Molecular Formula
C7H6N4O
Molecular Weight
162.150000
Exact Mass
162.054161
SMILES
C1=CC(=CC(=C1)O)N2C=NN=N2
InChI
InChI=1S/C7H6N4O/c12-7-3-1-2-6(4-7)11-5-8-9-10-11/h1-5,12H
InChIKey
GXPLZNJTPPNNOA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
40.82
TPSA
63.83

LogP / Solubility

WLOGP
0.37
MLOGP
0.32
XLogP3
0.7
Consensus LogP
0.46
Log S (ESOL)
-1.69
Class (ESOL)
Soluble
Log S (Ali)
-1.16
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.14
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)
-3.45

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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