4072-2801 Screening compound: 1-(4-methylphenyl)-1-ethanone O~1~-(9,10,11,12-tetrahydro-8H-cyclohepta[4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-ylmethyl)oxime

4072-2801 Screening compound: 1-(4-methylphenyl)-1-ethanone O~1~-(9,10,11,12-tetrahydro-8H-cyclohepta[4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-ylmethyl)oxime
4072-2801 Screening compound: 1-(4-methylphenyl)-1-ethanone O~1~-(9,10,11,12-tetrahydro-8H-cyclohepta[4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-ylmethyl)oxime alternative view

Chemical Structure Depiction of ChemDiv screening compound 4072-2801
1-(4-methylphenyl)-1-ethanone O~1~-(9,10,11,12-tetrahydro-8H-cyclohepta[4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-ylmethyl)oxime

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

4072-2801

Molecular Formula

C22H23N5OS (C22 H23 N5 OS)

Compound Name

1-(4-methylphenyl)-1-ethanone O~1~-(9,10,11,12-tetrahydro-8H-cyclohepta[4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-ylmethyl)oxime

IUPAC name

(E)-[1-(4-methylphenyl)ethylidene]({9-thia-11131416-tetraazatetracyclo[8.7.0.0^{28}.0^{1317}]heptadeca-1(10)2(8)111416-pentaen-15-yl}methoxy)amine

SMILES

C/C(/c1ccc(C)cc1)=N\OCc1nn(cnc2c3c(CCCCC4)c4s2)c3n1

InChI

InChI=1S/C22H23N5OS/c1-14-8-10-16(11-9-14)15(2)26-28-12-19-24-21-20-17-6-4-3-5-7-18(17)29-22(20)23-13-27(21)25-19/h8-11,13H,3-7,12H2,1-2H3

InChI Key

MJEFPZQWPLRGQY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02921010

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

405.52

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.291

Distribution Coefficient, logD

5.289

Water Solubility, LogSw

-5.31

Polar Surface Area

54.097

Acid Dissociation Constant (pKa)

25.17

Base Dissociation Constant (pKb)

5.01

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.40

References: we are preparing a list of scientific research reports with 4072-2801 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4072-2801?
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What is the minimum amount of 4072-2801 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4072-2801
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4072-2801
  • 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 4072-2801 available by request