5991-0091 Screening compound: butan-2-yl 4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

5991-0091 Screening compound: butan-2-yl 4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
5991-0091 Screening compound: butan-2-yl 4-(4-ethoxy-3-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 5991-0091
butan-2-yl 4-(4-ethoxy-3-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

5991-0091

Molecular Formula

C30H35NO5 (C30 H35 NO5)

Compound Name

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

IUPAC name

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

SMILES

CCC(C)OC(C(C1c(cc2)cc(OC)c2OCC)=C(C)NC(CC(C2)c3ccccc3)=C1C2=O)=O

InChI

InChI=1S/C30H35NO5/c1-6-18(3)36-30(33)27-19(4)31-23-15-22(20-11-9-8-10-12-20)16-24(32)29(23)28(27)21-13-14-25(35-7-2)26(17-21)34-5/h8-14,17-18,22,28,31H,6-7,15-16H2,1-5H3

InChI Key

PFBXIVZMFILUQU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01527922

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

489.61

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.234

Distribution Coefficient, logD

1.754

Water Solubility, LogSw

-5.50

Polar Surface Area

58.806

Acid Dissociation Constant (pKa)

2.92

Base Dissociation Constant (pKb)

-2.78

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

40.00

5991-0091 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 5991-0091 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5991-0091?
Check Price and Availability of 5991-0091, 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 5991-0091 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5991-0091
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5991-0091
  • 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 5991-0091 available by request