E754-0513 Screening compound: 2-{4-[6-oxo-7,8,9,10-tetrahydro-2H,6H-benzo[3,4]chromeno[8,7-e][1,3]oxazin-3(4H)-yl]phenyl}acetic acid

E754-0513 Screening compound: 2-{4-[6-oxo-7,8,9,10-tetrahydro-2H,6H-benzo[3,4]chromeno[8,7-e][1,3]oxazin-3(4H)-yl]phenyl}acetic acid
E754-0513 Screening compound: 2-{4-[6-oxo-7,8,9,10-tetrahydro-2H,6H-benzo[3,4]chromeno[8,7-e][1,3]oxazin-3(4H)-yl]phenyl}acetic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound E754-0513
2-{4-[6-oxo-7,8,9,10-tetrahydro-2H,6H-benzo[3,4]chromeno[8,7-e][1,3]oxazin-3(4H)-yl]phenyl}acetic 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

E754-0513

Molecular Formula

C23H21NO5 (C23 H21 NO5)

Compound Name

2-{4-[6-oxo-7,8,9,10-tetrahydro-2H,6H-benzo[3,4]chromeno[8,7-e][1,3]oxazin-3(4H)-yl]phenyl}acetic acid

IUPAC name

2-(4-{17-oxo-618-dioxa-4-azatetracyclo[8.8.0.0^{27}.0^{1116}]octadeca-17911(16)-tetraen-4-yl}phenyl)acetic acid

SMILES

OC(Cc(cc1)ccc1N(C1)COc(cc2)c1c(O1)c2C(CCCC2)=C2C1=O)=O

InChI

InChI=1S/C23H21NO5/c25-21(26)11-14-5-7-15(8-6-14)24-12-19-20(28-13-24)10-9-17-16-3-1-2-4-18(16)23(27)29-22(17)19/h5-10H,1-4,11-13H2,(H,25,26)

InChI Key

BLQGRXZNJJHHHV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14915869

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

391.42

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.229

Distribution Coefficient, logD

1.144

Water Solubility, LogSw

-4.34

Polar Surface Area

61.453

Acid Dissociation Constant (pKa)

4.32

Base Dissociation Constant (pKb)

2.09

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.40

E754-0513 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with E754-0513 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E754-0513?
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What is the minimum amount of E754-0513 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E754-0513
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E754-0513
  • 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 E754-0513 available by request