3999-6420 Screening compound: (4-methoxyphenyl)methyl 4-(2,3-dichlorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

3999-6420 Screening compound: (4-methoxyphenyl)methyl 4-(2,3-dichlorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
3999-6420 Screening compound: (4-methoxyphenyl)methyl 4-(2,3-dichlorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3999-6420
(4-methoxyphenyl)methyl 4-(2,3-dichlorophenyl)-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

3999-6420

Molecular Formula

C25H23Cl2NO4 (C25 H23 Cl2 NO4)

Compound Name

(4-methoxyphenyl)methyl 4-(2,3-dichlorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

(4-methoxyphenyl)methyl 4-(23-dichlorophenyl)-2-methyl-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CC(NC(CCC1)=C(C2c3cccc(Cl)c3Cl)C1=O)=C2C(OCc(cc1)ccc1OC)=O

InChI

InChI=1S/C25H23Cl2NO4/c1-14-21(25(30)32-13-15-9-11-16(31-2)12-10-15)22(17-5-3-6-18(26)24(17)27)23-19(28-14)7-4-8-20(23)29/h3,5-6,9-12,22,28H,4,7-8,13H2,1-2H3/t22-/m0/s1

InChI Key

ZKNFGFJWVGSDDY-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD02375916

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

472.37

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.656

Distribution Coefficient, logD

2.180

Water Solubility, LogSw

-5.85

Polar Surface Area

52.323

Acid Dissociation Constant (pKa)

3.92

Base Dissociation Constant (pKb)

-2.96

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.00

3999-6420 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 3999-6420 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3999-6420?
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What is the minimum amount of 3999-6420 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3999-6420
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3999-6420
  • 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 3999-6420 available by request