5954-5445 Screening compound: methyl 10-phenyl-9-azatetracyclo[10.2.1.0~2,11~.0~3,8~]pentadeca-3(8),4,6-triene-5-carboxylate

5954-5445 Screening compound: methyl 10-phenyl-9-azatetracyclo[10.2.1.0~2,11~.0~3,8~]pentadeca-3(8),4,6-triene-5-carboxylate
5954-5445 Screening compound: methyl 10-phenyl-9-azatetracyclo[10.2.1.0~2,11~.0~3,8~]pentadeca-3(8),4,6-triene-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5954-5445
methyl 10-phenyl-9-azatetracyclo[10.2.1.0~2,11~.0~3,8~]pentadeca-3(8),4,6-triene-5-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

5954-5445

Molecular Formula

C22H23NO2 (C22 H23 NO2)

Compound Name

methyl 10-phenyl-9-azatetracyclo[10.2.1.0~2,11~.0~3,8~]pentadeca-3(8),4,6-triene-5-carboxylate

IUPAC name

methyl 10-phenyl-9-azatetracyclo[10.2.1.0^{211}.0^{38}]pentadeca-3(8)46-triene-5-carboxylate

SMILES

COC(c(cc1)cc(C2C3C4CC2CC4)c1NC3c1ccccc1)=O

InChI

InChI=1S/C22H23NO2/c1-25-22(24)16-9-10-18-17(12-16)19-14-7-8-15(11-14)20(19)21(23-18)13-5-3-2-4-6-13/h2-6,9-10,12,14-15,19-21,23H,7-8,11H2,1H3

InChI Key

RTXPMZKUZAJFAX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07546881

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

333.43

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.226

Distribution Coefficient, logD

5.226

Water Solubility, LogSw

-5.23

Polar Surface Area

33.782

Acid Dissociation Constant (pKa)

16.19

Base Dissociation Constant (pKb)

0.79

Number of Chiral Centers

5.00

Percent sp3 carbon bonding

40.90

5954-5445 in Drug Discovery

Included in Screening Libraries

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 5954-5445 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5954-5445?
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What is the minimum amount of 5954-5445 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5954-5445
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5954-5445
  • 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 5954-5445 available by request