6970-0009 Screening compound: 9-chloro-1,2,3,4,4a,12a-hexahydrodibenzo[d,g][1,6,3]oxathiazocin-6(7H)-one

6970-0009 Screening compound: 9-chloro-1,2,3,4,4a,12a-hexahydrodibenzo[d,g][1,6,3]oxathiazocin-6(7H)-one
6970-0009 Screening compound: 9-chloro-1,2,3,4,4a,12a-hexahydrodibenzo[d,g][1,6,3]oxathiazocin-6(7H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 6970-0009
9-chloro-1,2,3,4,4a,12a-hexahydrodibenzo[d,g][1,6,3]oxathiazocin-6(7H)-one

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

6970-0009

Molecular Formula

C13H14ClNO2S (C13 H14 ClNO2 S)

Compound Name

9-chloro-1,2,3,4,4a,12a-hexahydrodibenzo[d,g][1,6,3]oxathiazocin-6(7H)-one

IUPAC name

14-chloro-9-oxa-2-thia-11-azatricyclo[10.4.0.0^{38}]hexadeca-1(16)1214-trien-10-one

SMILES

O=C1OC(CCCC2)C2Sc(ccc(Cl)c2)c2N1

InChI

InChI=1S/C13H14ClNO2S/c14-8-5-6-11-9(7-8)15-13(16)17-10-3-1-2-4-12(10)18-11/h5-7,10,12H,1-4H2,(H,15,16)

InChI Key

NJBPGZDUBXPREH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03706936

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

283.78

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

0.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

4.528

Distribution Coefficient, logD

4.528

Water Solubility, LogSw

-4.50

Polar Surface Area

33.849

Acid Dissociation Constant (pKa)

10.38

Base Dissociation Constant (pKb)

-0.23

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

46.20

6970-0009 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Antiparasite Library (23996 compounds)

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

Akt-Targeted Library (14764 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Infections
  • Immune system
  • animal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Agro:
  • Agro
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 6970-0009 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6970-0009?
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What is the minimum amount of 6970-0009 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6970-0009
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6970-0009
  • 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 6970-0009 available by request