K272-2849 Screening compound: 6-chloro-9-methyl-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-triene-11-thione

K272-2849 Screening compound: 6-chloro-9-methyl-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-triene-11-thione
K272-2849 Screening compound: 6-chloro-9-methyl-10-[3-(trifluoromethyl)phenyl]-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 K272-2849
6-chloro-9-methyl-10-[3-(trifluoromethyl)phenyl]-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

K272-2849

Molecular Formula

C18H14ClF3N2OS (C18 H14 ClF3 N2 OS)

Compound Name

6-chloro-9-methyl-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-triene-11-thione

IUPAC name

6-chloro-9-methyl-10-[3-(trifluoromethyl)phenyl]-8-oxa-1012-diazatricyclo[7.3.1.0^{27}]trideca-246-triene-11-thione

SMILES

CC(CC(c1ccc2)N3)(N(c4cc(C(F)(F)F)ccc4)C3=S)Oc1c2Cl

InChI

InChI=1S/C18H14ClF3N2OS/c1-17-9-14(12-6-3-7-13(19)15(12)25-17)23-16(26)24(17)11-5-2-4-10(8-11)18(20,21)22/h2-8,14H,9H2,1H3,(H,23,26)

InChI Key

SNMMXMVQXNZXLM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15086352

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

398.84

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.069

Distribution Coefficient, logD

5.069

Water Solubility, LogSw

-5.53

Polar Surface Area

19.599

Acid Dissociation Constant (pKa)

15.00

Base Dissociation Constant (pKb)

-5.54

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

27.80

K272-2849 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with K272-2849 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K272-2849?
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What is the minimum amount of K272-2849 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K272-2849
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K272-2849
  • 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 K272-2849 available by request