8012-3279 Screening compound: 2-{2-amino-3-cyano-7-methyl-5-oxo-4H,5H-pyrano[3,2-c]pyran-4-yl}-4-bromophenyl morpholine-4-carboxylate

8012-3279 Screening compound: 2-{2-amino-3-cyano-7-methyl-5-oxo-4H,5H-pyrano[3,2-c]pyran-4-yl}-4-bromophenyl morpholine-4-carboxylate
8012-3279 Screening compound: 2-{2-amino-3-cyano-7-methyl-5-oxo-4H,5H-pyrano[3,2-c]pyran-4-yl}-4-bromophenyl morpholine-4-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-3279
2-{2-amino-3-cyano-7-methyl-5-oxo-4H,5H-pyrano[3,2-c]pyran-4-yl}-4-bromophenyl morpholine-4-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

8012-3279

Molecular Formula

C21H18BrN3O6 (C21 H18 BrN3 O6)

Compound Name

2-{2-amino-3-cyano-7-methyl-5-oxo-4H,5H-pyrano[3,2-c]pyran-4-yl}-4-bromophenyl morpholine-4-carboxylate

IUPAC name

2-{2-amino-3-cyano-7-methyl-5-oxo-4H5H-pyrano[32-c]pyran-4-yl}-4-bromophenyl morpholine-4-carboxylate

SMILES

CC(O1)=CC(OC(N)=C(C2c(cc(cc3)Br)c3OC(N3CCOCC3)=O)C#N)=C2C1=O

InChI

InChI=1S/C21H18BrN3O6/c1-11-8-16-18(20(26)29-11)17(14(10-23)19(24)30-16)13-9-12(22)2-3-15(13)31-21(27)25-4-6-28-7-5-25/h2-3,8-9,17H,4-7,24H2,1H3/t17-/m1/s1

InChI Key

PQPYAWDRLSHTDB-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD03035861

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

488.29

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.222

Distribution Coefficient, logD

2.222

Water Solubility, LogSw

-2.88

Polar Surface Area

99.480

Acid Dissociation Constant (pKa)

15.04

Base Dissociation Constant (pKb)

-1.95

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.60

8012-3279 in Drug Discovery

Included in Screening Libraries

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

Anti-HIV1 Library (19540 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 8012-3279 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-3279?
Check Price and Availability of 8012-3279, 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 8012-3279 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-3279
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-3279
  • 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 8012-3279 available by request