3064-5114 Screening compound: butan-2-yl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

3064-5114 Screening compound: butan-2-yl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
3064-5114 Screening compound: butan-2-yl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3064-5114
butan-2-yl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-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

3064-5114

Molecular Formula

C28H30BrNO5 (C28 H30 BrNO5)

Compound Name

butan-2-yl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

butan-2-yl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-145678-hexahydroquinoline-3-carboxylate

SMILES

CCC(C)OC(C(C1c(cc2OC)cc(Br)c2O)=C(C)NC(CC(C2)c3ccccc3)=C1C2=O)=O

InChI

InChI=1S/C28H30BrNO5/c1-5-15(2)35-28(33)24-16(3)30-21-12-18(17-9-7-6-8-10-17)13-22(31)26(21)25(24)19-11-20(29)27(32)23(14-19)34-4/h6-11,14-15,18,25,30,32H,5,12-13H2,1-4H3

InChI Key

NECKDIUOBMCBCN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01873720

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

540.45

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.244

Distribution Coefficient, logD

1.764

Water Solubility, LogSw

-5.35

Polar Surface Area

67.075

Acid Dissociation Constant (pKa)

2.92

Base Dissociation Constant (pKb)

-2.78

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

35.70

References: we are preparing a list of scientific research reports with 3064-5114 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3064-5114?
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What is the minimum amount of 3064-5114 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3064-5114
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3064-5114
  • 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 3064-5114 available by request