4753-0112 Screening compound: 6-(azepan-1-yl)-7-benzyl-2-chloro-7H-purine

4753-0112 Screening compound: 6-(azepan-1-yl)-7-benzyl-2-chloro-7H-purine
4753-0112 Screening compound: 6-(azepan-1-yl)-7-benzyl-2-chloro-7H-purine alternative view

Chemical Structure Depiction of ChemDiv screening compound 4753-0112
6-(azepan-1-yl)-7-benzyl-2-chloro-7H-purine

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

4753-0112

Molecular Formula

C18H20ClN5 (C18 H20 ClN5)

Compound Name

6-(azepan-1-yl)-7-benzyl-2-chloro-7H-purine

IUPAC name

6-(azepan-1-yl)-7-benzyl-2-chloro-7H-purine

SMILES

Clc1nc(N2CCCCCC2)c2n(Cc3ccccc3)cnc2n1

InChI

InChI=1S/C18H20ClN5/c19-18-21-16-15(17(22-18)23-10-6-1-2-7-11-23)24(13-20-16)12-14-8-4-3-5-9-14/h3-5,8-9,13H,1-2,6-7,10-12H2

InChI Key

MFNWOJPBKWLYPK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00388746

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

341.84

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.223

Distribution Coefficient, logD

4.223

Water Solubility, LogSw

-4.46

Polar Surface Area

33.547

Acid Dissociation Constant (pKa)

21.63

Base Dissociation Constant (pKb)

3.62

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.90

4753-0112 in Drug Discovery

Included in Screening Libraries

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

?ysteine Targeted Covalent Library (39471 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 4753-0112 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4753-0112?
Check Price and Availability of 4753-0112, 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 4753-0112 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4753-0112
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4753-0112
  • 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 4753-0112 available by request