4065-0450 Screening compound: 2-(azepan-1-yl)-2-(4-hydroxy-3-methoxyphenyl)acetonitrile

4065-0450 Screening compound: 2-(azepan-1-yl)-2-(4-hydroxy-3-methoxyphenyl)acetonitrile
4065-0450 Screening compound: 2-(azepan-1-yl)-2-(4-hydroxy-3-methoxyphenyl)acetonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 4065-0450
2-(azepan-1-yl)-2-(4-hydroxy-3-methoxyphenyl)acetonitrile

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

4065-0450

Molecular Formula

C15H20N2O2 (C15 H20 N2 O2)

Compound Name

2-(azepan-1-yl)-2-(4-hydroxy-3-methoxyphenyl)acetonitrile

IUPAC name

n/a

SMILES

COc(cc(C(C#N)N1CCCCCC1)cc1)c1O

InChI

InChI=1S/C15H20N2O2/c1-19-15-10-12(6-7-14(15)18)13(11-16)17-8-4-2-3-5-9-17/h6-7,10,13,18H,2-5,8-9H2,1H3/t13-/m1/s1

InChI Key

NUVHEHXLBXHODA-CYBMUJFWSA-N

MDL Number (MFCD)

MFCD01954626

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

260.34

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.234

Distribution Coefficient, logD

2.230

Water Solubility, LogSw

-2.13

Polar Surface Area

44.794

Acid Dissociation Constant (pKa)

9.65

Base Dissociation Constant (pKb)

4.87

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

53.30

4065-0450 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

CNS MPO Library (28609 compounds)

Cardiovascular Library (22201 compounds)

Soluble Diversity Library (15920 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
  • Nervous system
  • Cardiovascular

References: we are preparing a list of scientific research reports with 4065-0450 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4065-0450?
Check Price and Availability of 4065-0450, 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 4065-0450 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4065-0450
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4065-0450
  • 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 4065-0450 available by request