4404-0146 Screening compound: 2-amino-4-(4-chlorophenyl)-1-(dimethylamino)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

4404-0146 Screening compound: 2-amino-4-(4-chlorophenyl)-1-(dimethylamino)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
4404-0146 Screening compound: 2-amino-4-(4-chlorophenyl)-1-(dimethylamino)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 4404-0146
2-amino-4-(4-chlorophenyl)-1-(dimethylamino)-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

4404-0146

Molecular Formula

C18H19ClN4O (C18 H19 ClN4 O)

Compound Name

2-amino-4-(4-chlorophenyl)-1-(dimethylamino)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

IUPAC name

2-amino-4-(4-chlorophenyl)-1-(dimethylamino)-5-oxo-145678-hexahydroquinoline-3-carbonitrile

SMILES

CN(C)N(C(CCC1)=C(C2c(cc3)ccc3Cl)C1=O)C(N)=C2C#N

InChI

InChI=1S/C18H19ClN4O/c1-22(2)23-14-4-3-5-15(24)17(14)16(13(10-20)18(23)21)11-6-8-12(19)9-7-11/h6-9,16H,3-5,21H2,1-2H3/t16-/m1/s1

InChI Key

IEZYRBSIUKLLAL-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD02953112

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

342.83

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.036

Distribution Coefficient, logD

2.036

Water Solubility, LogSw

-3.15

Polar Surface Area

61.912

Acid Dissociation Constant (pKa)

16.52

Base Dissociation Constant (pKb)

0.29

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

4404-0146 in Drug Discovery

Included in Screening Libraries

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 4404-0146 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4404-0146?
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What is the minimum amount of 4404-0146 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4404-0146
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4404-0146
  • 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 4404-0146 available by request