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CAS 1305320-60-8 Methyl 2-[5-(3-Phenoxyphenyl)-2H-tetrazol-2-yl]acetate molecular structure lightbox
CAS RN: 1305320-60-8

Methyl 2-[5-(3-Phenoxyphenyl)-2H-tetrazol-2-yl]acetate

  • Product code: SSC-037150
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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: 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 1305320-60-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

1305320-60-8 / methyl 2-[5-(3-phenoxyphenyl)tetrazol-2-yl]acetate

Standard CAS: 1305320-60-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1305320-60-8
Multi CAS
No
Molecular Formula
C16H14N4O3
Molecular Weight
310.310000
Exact Mass
310.106590
SMILES
COC(=O)CN1N=C(N=N1)C2=CC(=CC=C2)OC3=CC=CC=C3
InChI
InChI=1S/C16H14N4O3/c1-22-15(21)11-20-18-16(17-19-20)12-6-5-9-14(10-12)23-13-7-3-2-4-8-13/h2-10H,11H2,1H3
InChIKey
XZMPAOSYRVUFOE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
17
Fraction Csp3
0.12
Rotatable bonds
5
H-bond acceptors
7
Molar refractivity
81.79
TPSA
79.13

LogP / Solubility

WLOGP
2.31
MLOGP
2.04
XLogP3
3.3
Consensus LogP
2.55
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.19
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
No
Log Kp (skin permeation)
-2.98

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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