K272-0058 Screening compound: ethyl 4-bromo-9-methyl-10-(2-methylphenyl)-11-thioxo-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-triene-13-carboxylate

K272-0058 Screening compound: ethyl 4-bromo-9-methyl-10-(2-methylphenyl)-11-thioxo-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-triene-13-carboxylate
K272-0058 Screening compound: ethyl 4-bromo-9-methyl-10-(2-methylphenyl)-11-thioxo-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-triene-13-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound K272-0058
ethyl 4-bromo-9-methyl-10-(2-methylphenyl)-11-thioxo-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-triene-13-carboxylate

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

K272-0058

Molecular Formula

C21H21BrN2O3S (C21 H21 BrN2 O3 S)

Compound Name

ethyl 4-bromo-9-methyl-10-(2-methylphenyl)-11-thioxo-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-triene-13-carboxylate

IUPAC name

ethyl 4-bromo-9-methyl-10-(2-methylphenyl)-11-sulfanylidene-8-oxa-1012-diazatricyclo[7.3.1.0^{27}]trideca-246-triene-13-carboxylate

SMILES

CCOC(C(C1NC(N2c3c(C)cccc3)=S)C2(C)Oc(cc2)c1cc2Br)=O

InChI

InChI=1S/C21H21BrN2O3S/c1-4-26-19(25)17-18-14-11-13(22)9-10-16(14)27-21(17,3)24(20(28)23-18)15-8-6-5-7-12(15)2/h5-11,17-18H,4H2,1-3H3,(H,23,28)

InChI Key

LTBUFVQLCLKLJU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15085844

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

461.38

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.106

Distribution Coefficient, logD

5.106

Water Solubility, LogSw

-4.99

Polar Surface Area

40.965

Acid Dissociation Constant (pKa)

13.67

Base Dissociation Constant (pKb)

-6.24

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

33.30

References: we are preparing a list of scientific research reports with K272-0058 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K272-0058?
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What is the minimum amount of K272-0058 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K272-0058
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K272-0058
  • 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 K272-0058 available by request