0964-0001 Screening compound: 5-acetyl-2-amino-4-(3-nitrophenyl)-6-phenyl-4H-pyran-3-carbonitrile

0964-0001 Screening compound: 5-acetyl-2-amino-4-(3-nitrophenyl)-6-phenyl-4H-pyran-3-carbonitrile
0964-0001 Screening compound: 5-acetyl-2-amino-4-(3-nitrophenyl)-6-phenyl-4H-pyran-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 0964-0001
5-acetyl-2-amino-4-(3-nitrophenyl)-6-phenyl-4H-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

0964-0001

Molecular Formula

C20H15N3O4 (C20 H15 N3 O4)

Compound Name

5-acetyl-2-amino-4-(3-nitrophenyl)-6-phenyl-4H-pyran-3-carbonitrile

IUPAC name

5-acetyl-2-amino-4-(3-nitrophenyl)-6-phenyl-4H-pyran-3-carbonitrile

SMILES

CC(C(C1c2cccc([N+]([O-])=O)c2)=C(c2ccccc2)OC(N)=C1C#N)=O

InChI

InChI=1S/C20H15N3O4/c1-12(24)17-18(14-8-5-9-15(10-14)23(25)26)16(11-21)20(22)27-19(17)13-6-3-2-4-7-13/h2-10,18H,22H2,1H3/t18-/m1/s1

InChI Key

OJXKJNMJRYTDEY-GOSISDBHSA-N

MDL Number (MFCD)

MFCD00358627

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

361.36

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.753

Distribution Coefficient, logD

2.753

Water Solubility, LogSw

-3.35

Polar Surface Area

93.581

Acid Dissociation Constant (pKa)

15.90

Base Dissociation Constant (pKb)

-0.52

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

10.00

0964-0001 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

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

Frequent Hitters Library (7624 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 0964-0001 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0964-0001?
Check Price and Availability of 0964-0001, 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 0964-0001 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0964-0001
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0964-0001
  • 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 0964-0001 available by request