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CAS 1314406-48-8 Methyl 2-[5-[3-(1-Naphthyloxy)phenyl]-2H-tetrazol-2-yl]acetate molecular structure lightbox
CAS RN: 1314406-48-8

Methyl 2-[5-[3-(1-Naphthyloxy)phenyl]-2H-tetrazol-2-yl]acetate

  • Product code: SSC-038342
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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 1314406-48-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

1314406-48-8 / methyl 2-[5-(3-naphthalen-1-yloxyphenyl)tetrazol-2-yl]acetate

Standard CAS: 1314406-48-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1314406-48-8
Multi CAS
No
Molecular Formula
C20H16N4O3
Molecular Weight
360.400000
Exact Mass
360.122240
SMILES
COC(=O)CN1N=C(N=N1)C2=CC(=CC=C2)OC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C20H16N4O3/c1-26-19(25)13-24-22-20(21-23-24)15-8-4-9-16(12-15)27-18-11-5-7-14-6-2-3-10-17(14)18/h2-12H,13H2,1H3
InChIKey
RNVHYBNJIWUDGE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
21
Fraction Csp3
0.1
Rotatable bonds
5
H-bond acceptors
7
Molar refractivity
99.29
TPSA
79.13

LogP / Solubility

WLOGP
3.46
MLOGP
3.06
XLogP3
4.6
Consensus LogP
3.71
Log S (ESOL)
-4.5
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.47
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.46

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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