4181-2937 Screening compound: (1Z)-N-(4-chloro-2-methylphenyl)-8-ethoxy-4,4-dimethyl-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-1-imine

4181-2937 Screening compound: (1Z)-N-(4-chloro-2-methylphenyl)-8-ethoxy-4,4-dimethyl-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-1-imine
4181-2937 Screening compound: (1Z)-N-(4-chloro-2-methylphenyl)-8-ethoxy-4,4-dimethyl-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-1-imine alternative view

Chemical Structure Depiction of ChemDiv screening compound 4181-2937
(1Z)-N-(4-chloro-2-methylphenyl)-8-ethoxy-4,4-dimethyl-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-1-imine

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

4181-2937

Molecular Formula

C21H21ClN2OS2 (C21 H21 ClN2 OS2)

Compound Name

(1Z)-N-(4-chloro-2-methylphenyl)-8-ethoxy-4,4-dimethyl-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-1-imine

IUPAC name

(1Z)-N-(4-chloro-2-methylphenyl)-8-ethoxy-44-dimethyl-1H4H5H-[12]dithiolo[34-c]quinolin-1-imine

SMILES

CCOc(cc1)cc2c1NC(C)(C)C(SS1)=C2/C1=N/c(cc1)c(C)cc1Cl

InChI

InChI=1S/C21H21ClN2OS2/c1-5-25-14-7-9-17-15(11-14)18-19(21(3,4)24-17)26-27-20(18)23-16-8-6-13(22)10-12(16)2/h6-11,24H,5H2,1-4H3

InChI Key

XRTZOICOIQEGIO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02239122

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

417

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

6.691

Distribution Coefficient, logD

6.691

Water Solubility, LogSw

-6.41

Polar Surface Area

26.050

Acid Dissociation Constant (pKa)

19.29

Base Dissociation Constant (pKb)

1.57

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

4181-2937 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 4181-2937 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4181-2937?
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What is the minimum amount of 4181-2937 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4181-2937
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4181-2937
  • 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 4181-2937 available by request