8006-8630 Screening compound: benzyl 6-amino-5-cyano-2-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate

8006-8630 Screening compound: benzyl 6-amino-5-cyano-2-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
8006-8630 Screening compound: benzyl 6-amino-5-cyano-2-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8006-8630
benzyl 6-amino-5-cyano-2-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyran-3-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

8006-8630

Molecular Formula

C22H17F3N2O3 (C22 H17 F3 N2 O3)

Compound Name

benzyl 6-amino-5-cyano-2-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate

IUPAC name

benzyl 6-amino-5-cyano-2-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate

SMILES

CC(OC(N)=C(C1c2ccc(C(F)(F)F)cc2)C#N)=C1C(OCc1ccccc1)=O

InChI

InChI=1S/C22H17F3N2O3/c1-13-18(21(28)29-12-14-5-3-2-4-6-14)19(17(11-26)20(27)30-13)15-7-9-16(10-8-15)22(23,24)25/h2-10,19H,12,27H2,1H3/t19-/m1/s1

InChI Key

FAVPWIOAYOWVSE-LJQANCHMSA-N

MDL Number (MFCD)

MFCD00827102

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

414.38

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.066

Distribution Coefficient, logD

4.066

Water Solubility, LogSw

-4.58

Polar Surface Area

67.550

Acid Dissociation Constant (pKa)

13.93

Base Dissociation Constant (pKb)

-0.46

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

18.20

References: we are preparing a list of scientific research reports with 8006-8630 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8006-8630?
Check Price and Availability of 8006-8630, 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 8006-8630 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8006-8630
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8006-8630
  • 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 8006-8630 available by request