7954-4117 Screening compound: 2-amino-6-(hydroxymethyl)-8-oxo-4-[2-(trifluoromethyl)phenyl]-4H,8H-pyrano[3,2-b]pyran-3-carbonitrile

7954-4117 Screening compound: 2-amino-6-(hydroxymethyl)-8-oxo-4-[2-(trifluoromethyl)phenyl]-4H,8H-pyrano[3,2-b]pyran-3-carbonitrile
7954-4117 Screening compound: 2-amino-6-(hydroxymethyl)-8-oxo-4-[2-(trifluoromethyl)phenyl]-4H,8H-pyrano[3,2-b]pyran-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 7954-4117
2-amino-6-(hydroxymethyl)-8-oxo-4-[2-(trifluoromethyl)phenyl]-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

7954-4117

Molecular Formula

C17H11F3N2O4 (C17 H11 F3 N2 O4)

Compound Name

2-amino-6-(hydroxymethyl)-8-oxo-4-[2-(trifluoromethyl)phenyl]-4H,8H-pyrano[3,2-b]pyran-3-carbonitrile

IUPAC name

2-amino-6-(hydroxymethyl)-8-oxo-4-[2-(trifluoromethyl)phenyl]-4H8H-pyrano[32-b]pyran-3-carbonitrile

SMILES

NC(OC1=C(C2c3c(C(F)(F)F)cccc3)OC(CO)=CC1=O)=C2C#N

InChI

InChI=1S/C17H11F3N2O4/c18-17(19,20)11-4-2-1-3-9(11)13-10(6-21)16(22)26-14-12(24)5-8(7-23)25-15(13)14/h1-5,13,23H,7,22H2/t13-/m0/s1

InChI Key

PCNCVJTXAMLVAY-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD05241099

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

364.28

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.741

Distribution Coefficient, logD

1.741

Water Solubility, LogSw

-2.43

Polar Surface Area

86.710

Acid Dissociation Constant (pKa)

13.22

Base Dissociation Constant (pKb)

-1.15

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

17.60

References: we are preparing a list of scientific research reports with 7954-4117 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 7954-4117?
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What is the minimum amount of 7954-4117 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 7954-4117
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 7954-4117
  • 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 7954-4117 available by request