8013-7089 Screening compound: 2-phenylethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-5-oxo-7-(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

8013-7089 Screening compound: 2-phenylethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-5-oxo-7-(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
8013-7089 Screening compound: 2-phenylethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-5-oxo-7-(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-7089
2-phenylethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-5-oxo-7-(thiophen-2-yl)-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

8013-7089

Molecular Formula

C30H28N2O7S (C30 H28 N2 O7 S)

Compound Name

2-phenylethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-5-oxo-7-(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

2-phenylethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-5-oxo-7-(thiophen-2-yl)-145678-hexahydroquinoline-3-carboxylate

SMILES

CC(NC(CC(C1)c2cccs2)=C(C2c(cc3[N+]([O-])=O)cc(OC)c3O)C1=O)=C2C(OCCc1ccccc1)=O

InChI

InChI=1S/C30H28N2O7S/c1-17-26(30(35)39-11-10-18-7-4-3-5-8-18)27(20-14-22(32(36)37)29(34)24(16-20)38-2)28-21(31-17)13-19(15-23(28)33)25-9-6-12-40-25/h3-9,12,14,16,19,27,31,34H,10-11,13,15H2,1-2H3

InChI Key

RCAKPRFFNSDLFX-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

560.63

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

5.660

Distribution Coefficient, logD

1.315

Water Solubility, LogSw

-5.28

Polar Surface Area

101.635

Acid Dissociation Constant (pKa)

3.05

Base Dissociation Constant (pKb)

-2.71

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

26.70

References: we are preparing a list of scientific research reports with 8013-7089 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-7089?
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What is the minimum amount of 8013-7089 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-7089
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-7089
  • 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 8013-7089 available by request