8010-9750 Screening compound: 2-(ethylsulfanyl)ethyl 4-(2-chloro-5-nitrophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

8010-9750 Screening compound: 2-(ethylsulfanyl)ethyl 4-(2-chloro-5-nitrophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
8010-9750 Screening compound: 2-(ethylsulfanyl)ethyl 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 8010-9750
2-(ethylsulfanyl)ethyl 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

8010-9750

Molecular Formula

C21H23ClN2O5S (C21 H23 ClN2 O5 S)

Compound Name

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

IUPAC name

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

SMILES

CCSCCOC(C(C1c(cc(cc2)[N+]([O-])=O)c2Cl)=C(C)NC(CCC2)=C1C2=O)=O

InChI

InChI=1S/C21H23ClN2O5S/c1-3-30-10-9-29-21(26)18-12(2)23-16-5-4-6-17(25)20(16)19(18)14-11-13(24(27)28)7-8-15(14)22/h7-8,11,19,23H,3-6,9-10H2,1-2H3/t19-/m0/s1

InChI Key

SGVLVMLHLYUVCO-IBGZPJMESA-N

MDL Number (MFCD)

MFCD02104385

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

450.94

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.547

Distribution Coefficient, logD

0.814

Water Solubility, LogSw

-4.70

Polar Surface Area

78.351

Acid Dissociation Constant (pKa)

3.67

Base Dissociation Constant (pKb)

-3.02

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.90

8010-9750 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 8010-9750 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8010-9750 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8010-9750
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8010-9750
  • 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 8010-9750 available by request