C216-0042 Screening compound: 4-(3-bromo-4-ethoxy-5-methoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroquinolin-2-one

C216-0042 Screening compound: 4-(3-bromo-4-ethoxy-5-methoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroquinolin-2-one
C216-0042 Screening compound: 4-(3-bromo-4-ethoxy-5-methoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroquinolin-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C216-0042
4-(3-bromo-4-ethoxy-5-methoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroquinolin-2-one

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

C216-0042

Molecular Formula

C20H22BrNO5 (C20 H22 BrNO5)

Compound Name

4-(3-bromo-4-ethoxy-5-methoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroquinolin-2-one

IUPAC name

4-(3-bromo-4-ethoxy-5-methoxyphenyl)-67-dimethoxy-1234-tetrahydroquinolin-2-one

SMILES

CCOc(c(OC)cc(C(C1)c(cc(c(OC)c2)OC)c2NC1=O)c1)c1Br

InChI

InChI=1S/C20H22BrNO5/c1-5-27-20-14(21)6-11(7-18(20)26-4)12-9-19(23)22-15-10-17(25-3)16(24-2)8-13(12)15/h6-8,10,12H,5,9H2,1-4H3,(H,22,23)/t12-/m0/s1

InChI Key

VWYFMXLXHAECTE-LBPRGKRZSA-N

MDL Number (MFCD)

MFCD04220170

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

436.3

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.230

Distribution Coefficient, logD

3.230

Water Solubility, LogSw

-3.41

Polar Surface Area

54.976

Acid Dissociation Constant (pKa)

11.12

Base Dissociation Constant (pKb)

-0.75

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.00

C216-0042 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 C216-0042 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C216-0042?
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What is the minimum amount of C216-0042 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C216-0042
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C216-0042
  • 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 C216-0042 available by request