8601-0060 Screening compound: 2-[1-(4-fluorobenzenesulfonyl)pyrrolidine-2-carbonyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

8601-0060 Screening compound: 2-[1-(4-fluorobenzenesulfonyl)pyrrolidine-2-carbonyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
8601-0060 Screening compound: 2-[1-(4-fluorobenzenesulfonyl)pyrrolidine-2-carbonyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline alternative view

Chemical Structure Depiction of ChemDiv screening compound 8601-0060
2-[1-(4-fluorobenzenesulfonyl)pyrrolidine-2-carbonyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

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

8601-0060

Molecular Formula

C22H25FN2O5S (C22 H25 FN2 O5 S)

Compound Name

2-[1-(4-fluorobenzenesulfonyl)pyrrolidine-2-carbonyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

IUPAC name

2-[1-(4-fluorobenzenesulfonyl)pyrrolidine-2-carbonyl]-67-dimethoxy-1234-tetrahydroisoquinoline

SMILES

COc1cc(CCN(C2)C(C(CCC3)N3S(c(cc3)ccc3F)(=O)=O)=O)c2cc1OC

InChI

InChI=1S/C22H25FN2O5S/c1-29-20-12-15-9-11-24(14-16(15)13-21(20)30-2)22(26)19-4-3-10-25(19)31(27,28)18-7-5-17(23)6-8-18/h5-8,12-13,19H,3-4,9-11,14H2,1-2H3/t19-/m0/s1

InChI Key

VIDGKUXEHFUWDZ-IBGZPJMESA-N

MDL Number (MFCD)

MFCD01485411

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

448.52

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.428

Distribution Coefficient, logD

2.428

Water Solubility, LogSw

-2.83

Polar Surface Area

64.357

Acid Dissociation Constant (pKa)

19.41

Base Dissociation Constant (pKb)

-2.97

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.90

8601-0060 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiviral HBV Library (10007 compounds)

Antiviral Library (67538 compounds)

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

SmartTM Library (51161 compounds)

Targeted Diversity Library (40567 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 8601-0060 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8601-0060?
Check Price and Availability of 8601-0060, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 8601-0060 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8601-0060
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8601-0060
  • 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 8601-0060 available by request