C339-0062 Screening compound: 4-bromo-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-triene-11-thione

C339-0062 Screening compound: 4-bromo-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-triene-11-thione
C339-0062 Screening compound: 4-bromo-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-triene-11-thione alternative view

Chemical Structure Depiction of ChemDiv screening compound C339-0062
4-bromo-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-triene-11-thione

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

C339-0062

Molecular Formula

C12H13BrN2OS (C12 H13 BrN2 OS)

Compound Name

4-bromo-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-triene-11-thione

IUPAC name

4-bromo-913-dimethyl-8-oxa-1012-diazatricyclo[7.3.1.0^{27}]trideca-246-triene-11-thione

SMILES

CC(C1NC(N2)=S)C2(C)Oc(cc2)c1cc2Br

InChI

InChI=1S/C12H13BrN2OS/c1-6-10-8-5-7(13)3-4-9(8)16-12(6,2)15-11(17)14-10/h3-6,10H,1-2H3,(H2,14,15,17)

InChI Key

WSZWXNSJLSZQFG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05025789

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

313.22

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

0.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

3.142

Distribution Coefficient, logD

3.142

Water Solubility, LogSw

-3.37

Polar Surface Area

31.533

Acid Dissociation Constant (pKa)

14.97

Base Dissociation Constant (pKb)

-3.53

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

41.67

C339-0062 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro

References: we are preparing a list of scientific research reports with C339-0062 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C339-0062?
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What is the minimum amount of C339-0062 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C339-0062
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C339-0062
  • 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 C339-0062 available by request