G745-1753 Screening compound: 1-(2H-1,3-benzodioxol-5-yl)-3-{[1-(4-ethoxyphenyl)-1H-1,2,3,4-tetrazol-5-yl]methyl}urea

G745-1753 Screening compound: 1-(2H-1,3-benzodioxol-5-yl)-3-{[1-(4-ethoxyphenyl)-1H-1,2,3,4-tetrazol-5-yl]methyl}urea
G745-1753 Screening compound: 1-(2H-1,3-benzodioxol-5-yl)-3-{[1-(4-ethoxyphenyl)-1H-1,2,3,4-tetrazol-5-yl]methyl}urea alternative view

Chemical Structure Depiction of ChemDiv screening compound G745-1753
1-(2H-1,3-benzodioxol-5-yl)-3-{[1-(4-ethoxyphenyl)-1H-1,2,3,4-tetrazol-5-yl]methyl}urea

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

G745-1753

Molecular Formula

C18H18N6O4 (C18 H18 N6 O4)

Compound Name

1-(2H-1,3-benzodioxol-5-yl)-3-{[1-(4-ethoxyphenyl)-1H-1,2,3,4-tetrazol-5-yl]methyl}urea

IUPAC name

1-(2H-13-benzodioxol-5-yl)-3-{[1-(4-ethoxyphenyl)-1H-1234-tetrazol-5-yl]methyl}urea

SMILES

CCOc(cc1)ccc1-n1nnnc1CNC(Nc(cc1)cc2c1OCO2)=O

InChI

InChI=1S/C18H18N6O4/c1-2-26-14-6-4-13(5-7-14)24-17(21-22-23-24)10-19-18(25)20-12-3-8-15-16(9-12)28-11-27-15/h3-9H,2,10-11H2,1H3,(H2,19,20,25)

InChI Key

VQNIQYDMLAPBAT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD08321837

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

382.38

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.383

Distribution Coefficient, logD

2.383

Water Solubility, LogSw

-3.01

Polar Surface Area

98.419

Acid Dissociation Constant (pKa)

12.69

Base Dissociation Constant (pKb)

1.87

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.20

G745-1753 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with G745-1753 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G745-1753?
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What is the minimum amount of G745-1753 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G745-1753
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G745-1753
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of G745-1753 available by request