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CAS 1314406-47-7 5-[3-(1-Naphthyloxy)phenyl]-2H-tetrazole molecular structure lightbox
CAS RN: 1314406-47-7

5-[3-(1-Naphthyloxy)phenyl]-2H-tetrazole

  • Product code: SSC-038341
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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 1314406-47-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

1314406-47-7 / 5-(3-naphthalen-1-yloxyphenyl)-2H-tetrazole

Standard CAS: 1314406-47-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1314406-47-7
Multi CAS
No
Molecular Formula
C17H12N4O
Molecular Weight
288.300000
Exact Mass
288.101111
SMILES
C1=CC=C2C(=C1)C=CC=C2OC3=CC=CC(=C3)C4=NNN=N4
InChI
InChI=1S/C17H12N4O/c1-2-9-15-12(5-1)6-4-10-16(15)22-14-8-3-7-13(11-14)17-18-20-21-19-17/h1-11H,(H,18,19,20,21)
InChIKey
NSCYSEFDJMLCEB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
21
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
83.64
TPSA
63.69

LogP / Solubility

WLOGP
3.81
MLOGP
3.37
XLogP3
3.9
Consensus LogP
3.69
Log S (ESOL)
-4.54
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.06
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.77

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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