C499-0890 Screening compound: 8-(3-bromophenyl)-3-(4-chlorophenyl)-6-oxo-2H,3H,4H,6H,7H,8H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

C499-0890 Screening compound: 8-(3-bromophenyl)-3-(4-chlorophenyl)-6-oxo-2H,3H,4H,6H,7H,8H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
C499-0890 Screening compound: 8-(3-bromophenyl)-3-(4-chlorophenyl)-6-oxo-2H,3H,4H,6H,7H,8H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound C499-0890
8-(3-bromophenyl)-3-(4-chlorophenyl)-6-oxo-2H,3H,4H,6H,7H,8H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

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

C499-0890

Molecular Formula

C20H15BrClN3OS (C20 H15 BrClN3 OS)

Compound Name

8-(3-bromophenyl)-3-(4-chlorophenyl)-6-oxo-2H,3H,4H,6H,7H,8H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

IUPAC name

8-(3-bromophenyl)-3-(4-chlorophenyl)-6-oxo-2H3H4H6H7H8H-pyrido[21-b][135]thiadiazine-9-carbonitrile

SMILES

N#CC(C(CC(N1C2)=O)c3cccc(Br)c3)=C1SCN2c(cc1)ccc1Cl

InChI

InChI=1S/C20H15BrClN3OS/c21-14-3-1-2-13(8-14)17-9-19(26)25-11-24(12-27-20(25)18(17)10-23)16-6-4-15(22)5-7-16/h1-8,17H,9,11-12H2/t17-/m0/s1

InChI Key

HRTBNAFVDQWZBR-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD10087996

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

460.78

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.581

Distribution Coefficient, logD

5.581

Water Solubility, LogSw

-6.11

Polar Surface Area

37.775

Acid Dissociation Constant (pKa)

18.86

Base Dissociation Constant (pKb)

-1.03

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.00

C499-0890 in Drug Discovery

Included in Screening Libraries

Human Ion Channels Annotated Library (353 compounds)

Human Transcription Factors Annotated Library (5098 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C499-0890 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C499-0890?
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What is the minimum amount of C499-0890 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C499-0890
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C499-0890
  • 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 C499-0890 available by request