K272-2502 Screening compound: ethyl 4-(9-methyl-4-nitro-11-thioxo-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-trien-10-yl)benzoate

K272-2502 Screening compound: ethyl 4-(9-methyl-4-nitro-11-thioxo-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-trien-10-yl)benzoate
K272-2502 Screening compound: ethyl 4-(9-methyl-4-nitro-11-thioxo-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-trien-10-yl)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound K272-2502
ethyl 4-(9-methyl-4-nitro-11-thioxo-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-trien-10-yl)benzoate

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

K272-2502

Molecular Formula

C20H19N3O5S (C20 H19 N3 O5 S)

Compound Name

ethyl 4-(9-methyl-4-nitro-11-thioxo-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-trien-10-yl)benzoate

IUPAC name

ethyl 4-{9-methyl-4-nitro-11-sulfanylidene-8-oxa-1012-diazatricyclo[7.3.1.0^{27}]trideca-246-trien-10-yl}benzoate

SMILES

CCOC(c(cc1)ccc1N(C(C)(CC1N2)Oc(cc3)c1cc3[N+]([O-])=O)C2=S)=O

InChI

InChI=1S/C20H19N3O5S/c1-3-27-18(24)12-4-6-13(7-5-12)22-19(29)21-16-11-20(22,2)28-17-9-8-14(23(25)26)10-15(16)17/h4-10,16H,3,11H2,1-2H3,(H,21,29)

InChI Key

UNLNJNYLINDLIR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15086296

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

413.45

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.197

Distribution Coefficient, logD

4.197

Water Solubility, LogSw

-4.45

Polar Surface Area

74.050

Acid Dissociation Constant (pKa)

13.03

Base Dissociation Constant (pKb)

-6.29

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

30.00

References: we are preparing a list of scientific research reports with K272-2502 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K272-2502?
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What is the minimum amount of K272-2502 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K272-2502
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K272-2502
  • 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 K272-2502 available by request