1781-2046 Screening compound: 2-methyl-4-(4-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

1781-2046 Screening compound: 2-methyl-4-(4-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
1781-2046 Screening compound: 2-methyl-4-(4-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 1781-2046
2-methyl-4-(4-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

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

1781-2046

Molecular Formula

C17H15N3O3 (C17 H15 N3 O3)

Compound Name

2-methyl-4-(4-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

IUPAC name

2-methyl-4-(4-nitrophenyl)-5-oxo-145678-hexahydroquinoline-3-carbonitrile

SMILES

CC(NC(CCC1)=C(C2c(cc3)ccc3[N+]([O-])=O)C1=O)=C2C#N

InChI

InChI=1S/C17H15N3O3/c1-10-13(9-18)16(11-5-7-12(8-6-11)20(22)23)17-14(19-10)3-2-4-15(17)21/h5-8,16,19H,2-4H2,1H3/t16-/m1/s1

InChI Key

LZIHRECZONMLAK-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD00785438

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

309.32

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.559

Distribution Coefficient, logD

0.049

Water Solubility, LogSw

-2.98

Polar Surface Area

74.359

Acid Dissociation Constant (pKa)

4.89

Base Dissociation Constant (pKb)

-3.25

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

29.40

1781-2046 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 1781-2046 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1781-2046?
Check Price and Availability of 1781-2046, 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 1781-2046 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1781-2046
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1781-2046
  • 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 1781-2046 available by request