8013-8478 Screening compound: 2-amino-4-[4-(methylsulfanyl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

8013-8478 Screening compound: 2-amino-4-[4-(methylsulfanyl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
8013-8478 Screening compound: 2-amino-4-[4-(methylsulfanyl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-8478
2-amino-4-[4-(methylsulfanyl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

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

8013-8478

Molecular Formula

C17H17N3S (C17 H17 N3 S)

Compound Name

2-amino-4-[4-(methylsulfanyl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

IUPAC name

2-amino-4-[4-(methylsulfanyl)phenyl]-5678-tetrahydroquinoline-3-carbonitrile

SMILES

CSc(cc1)ccc1-c(c(CCCC1)c1nc1N)c1C#N

InChI

InChI=1S/C17H17N3S/c1-21-12-8-6-11(7-9-12)16-13-4-2-3-5-15(13)20-17(19)14(16)10-18/h6-9H,2-5H2,1H3,(H2,19,20)

InChI Key

OKUMPNLXKDAYCB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03195734

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

295.41

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

4.210

Distribution Coefficient, logD

4.207

Water Solubility, LogSw

-4.56

Polar Surface Area

47.757

Acid Dissociation Constant (pKa)

18.94

Base Dissociation Constant (pKb)

5.21

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.40

8013-8478 in Drug Discovery

Included in Screening Libraries

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

Human Transcription Factors Annotated Library (5098 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8013-8478 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-8478?
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What is the minimum amount of 8013-8478 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-8478
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-8478
  • 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 8013-8478 available by request