4099-6677 Screening compound: benzyl 4-(2-chloro-5-nitrophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

4099-6677 Screening compound: benzyl 4-(2-chloro-5-nitrophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
4099-6677 Screening compound: benzyl 4-(2-chloro-5-nitrophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4099-6677
benzyl 4-(2-chloro-5-nitrophenyl)-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

4099-6677

Molecular Formula

C24H21ClN2O5 (C24 H21 ClN2 O5)

Compound Name

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

IUPAC name

benzyl 4-(2-chloro-5-nitrophenyl)-2-methyl-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CC(NC(CCC1)=C(C2c(cc(cc3)[N+]([O-])=O)c3Cl)C1=O)=C2C(OCc1ccccc1)=O

InChI

InChI=1S/C24H21ClN2O5/c1-14-21(24(29)32-13-15-6-3-2-4-7-15)22(23-19(26-14)8-5-9-20(23)28)17-12-16(27(30)31)10-11-18(17)25/h2-4,6-7,10-12,22,26H,5,8-9,13H2,1H3/t22-/m0/s1

InChI Key

MYSPDTLFGUXXSH-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD02633217

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

452.89

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.098

Distribution Coefficient, logD

1.623

Water Solubility, LogSw

-5.52

Polar Surface Area

78.160

Acid Dissociation Constant (pKa)

3.92

Base Dissociation Constant (pKb)

-2.96

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

4099-6677 in Drug Discovery

Included in Screening Libraries

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4099-6677 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4099-6677?
Check Price and Availability of 4099-6677, 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 4099-6677 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4099-6677
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4099-6677
  • 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 4099-6677 available by request