8640-0251 Screening compound: 3-[2-(4-bromophenyl)-2-oxoethyl]-6-ethyl-6-methyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d][1,2,3]triazin-4-one

8640-0251 Screening compound: 3-[2-(4-bromophenyl)-2-oxoethyl]-6-ethyl-6-methyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d][1,2,3]triazin-4-one
8640-0251 Screening compound: 3-[2-(4-bromophenyl)-2-oxoethyl]-6-ethyl-6-methyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d][1,2,3]triazin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8640-0251
3-[2-(4-bromophenyl)-2-oxoethyl]-6-ethyl-6-methyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d][1,2,3]triazin-4-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

8640-0251

Molecular Formula

C19H18BrN3O3S (C19 H18 BrN3 O3 S)

Compound Name

3-[2-(4-bromophenyl)-2-oxoethyl]-6-ethyl-6-methyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d][1,2,3]triazin-4-one

IUPAC name

4-[2-(4-bromophenyl)-2-oxoethyl]-12-ethyl-12-methyl-11-oxa-8-thia-456-triazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)5-trien-3-one

SMILES

CCC(C)(C1)OCc2c1c(C(N(CC(c(cc1)ccc1Br)=O)N=N1)=O)c1s2

InChI

InChI=1S/C19H18BrN3O3S/c1-3-19(2)8-13-15(10-26-19)27-17-16(13)18(25)23(22-21-17)9-14(24)11-4-6-12(20)7-5-11/h4-7H,3,8-10H2,1-2H3/t19-/m0/s1

InChI Key

AMPLZRIMAFYUJZ-IBGZPJMESA-N

MDL Number (MFCD)

MFCD14713564

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

448.34

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.559

Distribution Coefficient, logD

4.559

Water Solubility, LogSw

-4.71

Polar Surface Area

61.894

Acid Dissociation Constant (pKa)

15.59

Base Dissociation Constant (pKb)

-1.75

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.80

8640-0251 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8640-0251 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8640-0251?
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What is the minimum amount of 8640-0251 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8640-0251
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8640-0251
  • 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 8640-0251 available by request