C339-0065 Screening compound: 10-(3-chlorophenyl)-9,13-dimethyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-triene-11-thione

C339-0065 Screening compound: 10-(3-chlorophenyl)-9,13-dimethyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-triene-11-thione
C339-0065 Screening compound: 10-(3-chlorophenyl)-9,13-dimethyl-4-nitro-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 C339-0065
10-(3-chlorophenyl)-9,13-dimethyl-4-nitro-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

C339-0065

Molecular Formula

C18H16ClN3O3S (C18 H16 ClN3 O3 S)

Compound Name

10-(3-chlorophenyl)-9,13-dimethyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-triene-11-thione

IUPAC name

10-(3-chlorophenyl)-913-dimethyl-4-nitro-8-oxa-1012-diazatricyclo[7.3.1.0^{27}]trideca-246-triene-11-thione

SMILES

CC(C1NC(N2c3cccc(Cl)c3)=S)C2(C)Oc(cc2)c1cc2[N+]([O-])=O

InChI

InChI=1S/C18H16ClN3O3S/c1-10-16-14-9-13(22(23)24)6-7-15(14)25-18(10,2)21(17(26)20-16)12-5-3-4-11(19)8-12/h3-10,16H,1-2H3,(H,20,26)

InChI Key

NQEAYEJYGOPZBA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04444828

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

389.86

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.660

Distribution Coefficient, logD

4.660

Water Solubility, LogSw

-4.96

Polar Surface Area

53.894

Acid Dissociation Constant (pKa)

12.49

Base Dissociation Constant (pKb)

-5.48

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

27.80

C339-0065 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with C339-0065 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C339-0065?
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What is the minimum amount of C339-0065 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C339-0065
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C339-0065
  • 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 C339-0065 available by request