S639-0002 Screening compound: 4-bromo-N~1~-{(3S,4R)-4-[(dimethylamino)methyl]-1-methyltetrahydro-1H-pyrrol-3-yl}benzamide

S639-0002 Screening compound: 4-bromo-N~1~-{(3S,4R)-4-[(dimethylamino)methyl]-1-methyltetrahydro-1H-pyrrol-3-yl}benzamide
S639-0002 Screening compound: 4-bromo-N~1~-{(3S,4R)-4-[(dimethylamino)methyl]-1-methyltetrahydro-1H-pyrrol-3-yl}benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S639-0002
4-bromo-N~1~-{(3S,4R)-4-[(dimethylamino)methyl]-1-methyltetrahydro-1H-pyrrol-3-yl}benzamide

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

S639-0002

Molecular Formula

C15H22BrN3O (C15 H22 BrN3 O)

Compound Name

4-bromo-N~1~-{(3S,4R)-4-[(dimethylamino)methyl]-1-methyltetrahydro-1H-pyrrol-3-yl}benzamide

IUPAC name

4-bromo-N-[(3S4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]benzamide

SMILES

CN(C)C[C@@H](CN(C)C1)[C@H]1NC(c(cc1)ccc1Br)=O

InChI

InChI=1S/C15H22BrN3O/c1-18(2)8-12-9-19(3)10-14(12)17-15(20)11-4-6-13(16)7-5-11/h4-7,12,14H,8-10H2,1-3H3,(H,17,20)/t12-,14-/m1/s1

InChI Key

CBCDDWOLWXWCBN-TZMCWYRMSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

340.26

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

1.625

Distribution Coefficient, logD

-0.521

Water Solubility, LogSw

-2.18

Polar Surface Area

32.364

Acid Dissociation Constant (pKa)

13.23

Base Dissociation Constant (pKb)

9.54

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

53.33

S639-0002 in Drug Discovery

Included in Screening Libraries

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

Antiviral Library (67538 compounds)

Soluble Diversity Library (15920 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S639-0002 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S639-0002?
Check Price and Availability of S639-0002, 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 S639-0002 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S639-0002
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S639-0002
  • 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 S639-0002 available by request