5991-0017 Screening compound: methyl 4-[4-(methoxycarbonyl)phenyl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

5991-0017 Screening compound: methyl 4-[4-(methoxycarbonyl)phenyl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
5991-0017 Screening compound: methyl 4-[4-(methoxycarbonyl)phenyl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5991-0017
methyl 4-[4-(methoxycarbonyl)phenyl]-2-methyl-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

5991-0017

Molecular Formula

C20H21NO5 (C20 H21 NO5)

Compound Name

methyl 4-[4-(methoxycarbonyl)phenyl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

methyl 4-[4-(methoxycarbonyl)phenyl]-2-methyl-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CC(NC(CCC1)=C(C2c(cc3)ccc3C(OC)=O)C1=O)=C2C(OC)=O

InChI

InChI=1S/C20H21NO5/c1-11-16(20(24)26-3)17(18-14(21-11)5-4-6-15(18)22)12-7-9-13(10-8-12)19(23)25-2/h7-10,17,21H,4-6H2,1-3H3/t17-/m0/s1

InChI Key

OUTDMSLBYKDQIA-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD00717969

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

355.39

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.869

Distribution Coefficient, logD

-1.026

Water Solubility, LogSw

-3.41

Polar Surface Area

66.269

Acid Dissociation Constant (pKa)

3.50

Base Dissociation Constant (pKb)

-2.38

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.00

5991-0017 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 5991-0017 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5991-0017?
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What is the minimum amount of 5991-0017 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5991-0017
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5991-0017
  • 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 5991-0017 available by request