8017-2796 Screening compound: 5-chloro-10-[3-(trifluoromethoxy)phenyl]-9-azatetracyclo[10.2.1.0~2,11~.0~3,8~]pentadeca-3(8),4,6-triene-7-carboxylic acid

8017-2796 Screening compound: 5-chloro-10-[3-(trifluoromethoxy)phenyl]-9-azatetracyclo[10.2.1.0~2,11~.0~3,8~]pentadeca-3(8),4,6-triene-7-carboxylic acid
8017-2796 Screening compound: 5-chloro-10-[3-(trifluoromethoxy)phenyl]-9-azatetracyclo[10.2.1.0~2,11~.0~3,8~]pentadeca-3(8),4,6-triene-7-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-2796
5-chloro-10-[3-(trifluoromethoxy)phenyl]-9-azatetracyclo[10.2.1.0~2,11~.0~3,8~]pentadeca-3(8),4,6-triene-7-carboxylic acid

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

8017-2796

Molecular Formula

C22H19ClF3NO3 (C22 H19 ClF3 NO3)

Compound Name

5-chloro-10-[3-(trifluoromethoxy)phenyl]-9-azatetracyclo[10.2.1.0~2,11~.0~3,8~]pentadeca-3(8),4,6-triene-7-carboxylic acid

IUPAC name

5-chloro-10-[3-(trifluoromethoxy)phenyl]-9-azatetracyclo[10.2.1.0^{211}.0^{38}]pentadeca-3(8)46-triene-7-carboxylic acid

SMILES

OC(c(cc(cc1C2C3C4CC2CC4)Cl)c1NC3c1cc(OC(F)(F)F)ccc1)=O

InChI

InChI=1S/C22H19ClF3NO3/c23-13-8-15-17-10-4-5-11(6-10)18(17)19(27-20(15)16(9-13)21(28)29)12-2-1-3-14(7-12)30-22(24,25)26/h1-3,7-11,17-19,27H,4-6H2,(H,28,29)

InChI Key

MDYBVKDISQFLKR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06015566

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

437.85

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.129

Distribution Coefficient, logD

3.397

Water Solubility, LogSw

-5.98

Polar Surface Area

44.701

Acid Dissociation Constant (pKa)

4.67

Base Dissociation Constant (pKb)

0.62

Number of Chiral Centers

5.00

Percent sp3 carbon bonding

40.91

8017-2796 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8017-2796 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-2796
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-2796
  • 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 8017-2796 available by request