6816-0039 Screening compound: N-(1-hydroxybutan-2-yl)-1-(4-methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

6816-0039 Screening compound: N-(1-hydroxybutan-2-yl)-1-(4-methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
6816-0039 Screening compound: N-(1-hydroxybutan-2-yl)-1-(4-methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 6816-0039
N-(1-hydroxybutan-2-yl)-1-(4-methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

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

6816-0039

Molecular Formula

C21H24N2O4 (C21 H24 N2 O4)

Compound Name

N-(1-hydroxybutan-2-yl)-1-(4-methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

IUPAC name

N-(1-hydroxybutan-2-yl)-1-(4-methylphenyl)-25-dioxo-125678-hexahydroquinoline-3-carboxamide

SMILES

CCC(CO)NC(C1=CC(C(CCC2)=O)=C2N(c2ccc(C)cc2)C1=O)=O

InChI

InChI=1S/C21H24N2O4/c1-3-14(12-24)22-20(26)17-11-16-18(5-4-6-19(16)25)23(21(17)27)15-9-7-13(2)8-10-15/h7-11,14,24H,3-6,12H2,1-2H3,(H,22,26)

InChI Key

RFIXYRJIGHMTTN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14712098

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

368.43

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.093

Distribution Coefficient, logD

2.093

Water Solubility, LogSw

-2.60

Polar Surface Area

70.289

Acid Dissociation Constant (pKa)

12.49

Base Dissociation Constant (pKb)

-3.88

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.10

6816-0039 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 6816-0039 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6816-0039?
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What is the minimum amount of 6816-0039 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6816-0039
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6816-0039
  • 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 6816-0039 available by request