7954-3904 Screening compound: 2-amino-4-(5-bromothiophen-2-yl)-6-(hydroxymethyl)-8-oxo-4H,8H-pyrano[3,2-b]pyran-3-carbonitrile

7954-3904 Screening compound: 2-amino-4-(5-bromothiophen-2-yl)-6-(hydroxymethyl)-8-oxo-4H,8H-pyrano[3,2-b]pyran-3-carbonitrile
7954-3904 Screening compound: 2-amino-4-(5-bromothiophen-2-yl)-6-(hydroxymethyl)-8-oxo-4H,8H-pyrano[3,2-b]pyran-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 7954-3904
2-amino-4-(5-bromothiophen-2-yl)-6-(hydroxymethyl)-8-oxo-4H,8H-pyrano[3,2-b]pyran-3-carbonitrile

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

7954-3904

Molecular Formula

C14H9BrN2O4S (C14 H9 BrN2 O4 S)

Compound Name

2-amino-4-(5-bromothiophen-2-yl)-6-(hydroxymethyl)-8-oxo-4H,8H-pyrano[3,2-b]pyran-3-carbonitrile

IUPAC name

2-amino-4-(5-bromothiophen-2-yl)-6-(hydroxymethyl)-8-oxo-4H8H-pyrano[32-b]pyran-3-carbonitrile

SMILES

NC(OC1=C(C2c(s3)ccc3Br)OC(CO)=CC1=O)=C2C#N

InChI

InChI=1S/C14H9BrN2O4S/c15-10-2-1-9(22-10)11-7(4-16)14(17)21-12-8(19)3-6(5-18)20-13(11)12/h1-3,11,18H,5,17H2/t11-/m1/s1

InChI Key

NWCLGSUXTMRQFA-LLVKDONJSA-N

MDL Number (MFCD)

MFCD03863323

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

381.21

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.478

Distribution Coefficient, logD

1.478

Water Solubility, LogSw

-1.91

Polar Surface Area

87.728

Acid Dissociation Constant (pKa)

13.07

Base Dissociation Constant (pKb)

-0.78

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

14.30

7954-3904 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 7954-3904 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 7954-3904?
Check Price and Availability of 7954-3904, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 7954-3904 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 7954-3904
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 7954-3904
  • 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 7954-3904 available by request