8018-4458 Screening compound: 2-[(6-bromo-2H-1,3-benzodioxol-5-yl)methyl]-5-(3-methylphenyl)-2H-1,2,3,4-tetrazole

8018-4458 Screening compound: 2-[(6-bromo-2H-1,3-benzodioxol-5-yl)methyl]-5-(3-methylphenyl)-2H-1,2,3,4-tetrazole
8018-4458 Screening compound: 2-[(6-bromo-2H-1,3-benzodioxol-5-yl)methyl]-5-(3-methylphenyl)-2H-1,2,3,4-tetrazole alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-4458
2-[(6-bromo-2H-1,3-benzodioxol-5-yl)methyl]-5-(3-methylphenyl)-2H-1,2,3,4-tetrazole

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

8018-4458

Molecular Formula

C16H13BrN4O2 (C16 H13 BrN4 O2)

Compound Name

2-[(6-bromo-2H-1,3-benzodioxol-5-yl)methyl]-5-(3-methylphenyl)-2H-1,2,3,4-tetrazole

IUPAC name

2-[(6-bromo-2H-13-benzodioxol-5-yl)methyl]-5-(3-methylphenyl)-2H-1234-tetrazole

SMILES

Cc1cccc(-c2nn(Cc(cc3OCOc3c3)c3Br)nn2)c1

InChI

InChI=1S/C16H13BrN4O2/c1-10-3-2-4-11(5-10)16-18-20-21(19-16)8-12-6-14-15(7-13(12)17)23-9-22-14/h2-7H,8-9H2,1H3

InChI Key

SCLDMRCJEZVRQS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07658833

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

373.21

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.212

Distribution Coefficient, logD

4.212

Water Solubility, LogSw

-4.39

Polar Surface Area

55.457

Acid Dissociation Constant (pKa)

27.36

Base Dissociation Constant (pKb)

-3.25

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.80

8018-4458 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with 8018-4458 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8018-4458?
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What is the minimum amount of 8018-4458 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-4458
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-4458
  • 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 8018-4458 available by request