5868-0427 Screening compound: 2-(4-bromophenyl)-6-butyl-3,3-dimethyl-1,2,3,4-tetrahydroquinolin-4-yl acetate

5868-0427 Screening compound: 2-(4-bromophenyl)-6-butyl-3,3-dimethyl-1,2,3,4-tetrahydroquinolin-4-yl acetate
5868-0427 Screening compound: 2-(4-bromophenyl)-6-butyl-3,3-dimethyl-1,2,3,4-tetrahydroquinolin-4-yl acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5868-0427
2-(4-bromophenyl)-6-butyl-3,3-dimethyl-1,2,3,4-tetrahydroquinolin-4-yl acetate

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

5868-0427

Molecular Formula

C23H28BrNO2 (C23 H28 BrNO2)

Compound Name

2-(4-bromophenyl)-6-butyl-3,3-dimethyl-1,2,3,4-tetrahydroquinolin-4-yl acetate

IUPAC name

2-(4-bromophenyl)-6-butyl-33-dimethyl-1234-tetrahydroquinolin-4-yl acetate

SMILES

CCCCc(cc1)cc(C(C2(C)C)OC(C)=O)c1NC2c(cc1)ccc1Br

InChI

InChI=1S/C23H28BrNO2/c1-5-6-7-16-8-13-20-19(14-16)22(27-15(2)26)23(3,4)21(25-20)17-9-11-18(24)12-10-17/h8-14,21-22,25H,5-7H2,1-4H3

InChI Key

NMIDGHGSVHONLN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03549733

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

430.38

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

7.271

Distribution Coefficient, logD

7.271

Water Solubility, LogSw

-5.62

Polar Surface Area

32.186

Acid Dissociation Constant (pKa)

19.41

Base Dissociation Constant (pKb)

5.47

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

43.50

5868-0427 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

KRAS-Targeted Library (16000 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 5868-0427 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5868-0427?
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What is the minimum amount of 5868-0427 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5868-0427
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5868-0427
  • 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 5868-0427 available by request