S555-0488 Screening compound: 3-ethyl-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)urea

S555-0488 Screening compound: 3-ethyl-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)urea
S555-0488 Screening compound: 3-ethyl-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)urea alternative view

Chemical Structure Depiction of ChemDiv screening compound S555-0488
3-ethyl-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)urea

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

S555-0488

Molecular Formula

C12H17N3O2 (C12 H17 N3 O2)

Compound Name

3-ethyl-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)urea

IUPAC name

3-ethyl-1-(2345-tetrahydro-14-benzoxazepin-7-yl)urea

SMILES

CCNC(Nc(cc1)cc2c1OCCNC2)=O

InChI

InChI=1S/C12H17N3O2/c1-2-14-12(16)15-10-3-4-11-9(7-10)8-13-5-6-17-11/h3-4,7,13H,2,5-6,8H2,1H3,(H2,14,15,16)

InChI Key

RTRINCSZSNVGEE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29018483

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

235.29

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.231

Distribution Coefficient, logD

-1.410

Water Solubility, LogSw

-2.07

Polar Surface Area

53.855

Acid Dissociation Constant (pKa)

13.32

Base Dissociation Constant (pKb)

10.04

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

41.67

S555-0488 in Drug Discovery

Included in Screening Libraries

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

CNS Targets (44014 compounds)

Ion Channels Focused Library (26372 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Nervous system
  • Cardiovascular
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with S555-0488 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S555-0488?
Check Price and Availability of S555-0488, 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 S555-0488 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S555-0488
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S555-0488
  • 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 S555-0488 available by request