5222-3493 Screening compound: ethyl 6-methyl-3-phenethyl-3,4-dihydro-2H-furo[3',2':3,4]naphtho[2,1-e][1,3]oxazine-5-carboxylate

5222-3493 Screening compound: ethyl 6-methyl-3-phenethyl-3,4-dihydro-2H-furo[3',2':3,4]naphtho[2,1-e][1,3]oxazine-5-carboxylate
5222-3493 Screening compound: ethyl 6-methyl-3-phenethyl-3,4-dihydro-2H-furo[3',2':3,4]naphtho[2,1-e][1,3]oxazine-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5222-3493
ethyl 6-methyl-3-phenethyl-3,4-dihydro-2H-furo[3',2':3,4]naphtho[2,1-e][1,3]oxazine-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

5222-3493

Molecular Formula

C26H25NO4 (C26 H25 NO4)

Compound Name

ethyl 6-methyl-3-phenethyl-3,4-dihydro-2H-furo[3',2':3,4]naphtho[2,1-e][1,3]oxazine-5-carboxylate

IUPAC name

ethyl 4-methyl-9-(2-phenylethyl)-311-dioxa-9-azatetracyclo[11.4.0.0^{26}.0^{712}]heptadeca-1(13)2(6)47(12)1416-hexaene-5-carboxylate

SMILES

CCOC(c1c(C)oc(c2ccccc22)c1c1c2OCN(CCc2ccccc2)C1)=O

InChI

InChI=1S/C26H25NO4/c1-3-29-26(28)22-17(2)31-25-20-12-8-7-11-19(20)24-21(23(22)25)15-27(16-30-24)14-13-18-9-5-4-6-10-18/h4-12H,3,13-16H2,1-2H3

InChI Key

KWHWEJLEJUWSCN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03544296

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

415.49

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.466

Distribution Coefficient, logD

5.303

Water Solubility, LogSw

-5.85

Polar Surface Area

41.148

Acid Dissociation Constant (pKa)

25.86

Base Dissociation Constant (pKb)

7.06

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.90

5222-3493 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 5222-3493 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5222-3493?
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What is the minimum amount of 5222-3493 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5222-3493
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5222-3493
  • 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 5222-3493 available by request