5503-0256 Screening compound: ethyl 4-(3,5-dibromo-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

5503-0256 Screening compound: ethyl 4-(3,5-dibromo-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
5503-0256 Screening compound: ethyl 4-(3,5-dibromo-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5503-0256
ethyl 4-(3,5-dibromo-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-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

5503-0256

Molecular Formula

C21H23Br2NO4 (C21 H23 Br2 NO4)

Compound Name

ethyl 4-(3,5-dibromo-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

ethyl 4-(35-dibromo-4-hydroxyphenyl)-277-trimethyl-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CCOC(C(C1c(cc2Br)cc(Br)c2O)=C(C)NC(CC(C)(C)C2)=C1C2=O)=O

InChI

InChI=1S/C21H23Br2NO4/c1-5-28-20(27)16-10(2)24-14-8-21(3,4)9-15(25)18(14)17(16)11-6-12(22)19(26)13(23)7-11/h6-7,17,24,26H,5,8-9H2,1-4H3/t17-/m0/s1

InChI Key

DTMBABSMCKJKFF-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD03545929

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

513.23

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.579

Distribution Coefficient, logD

0.292

Water Solubility, LogSw

-4.24

Polar Surface Area

60.154

Acid Dissociation Constant (pKa)

3.11

Base Dissociation Constant (pKb)

-2.69

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.90

References: we are preparing a list of scientific research reports with 5503-0256 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5503-0256?
Check Price and Availability of 5503-0256, 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 5503-0256 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5503-0256
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5503-0256
  • 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 5503-0256 available by request