S555-1878 Screening compound: 1-[7-(dimethylamino)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one

S555-1878 Screening compound: 1-[7-(dimethylamino)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one
S555-1878 Screening compound: 1-[7-(dimethylamino)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S555-1878
1-[7-(dimethylamino)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one

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

S555-1878

Molecular Formula

C14H20N2O2 (C14 H20 N2 O2)

Compound Name

1-[7-(dimethylamino)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one

IUPAC name

1-[7-(dimethylamino)-2345-tetrahydro-14-benzoxazepin-4-yl]propan-1-one

SMILES

CCC(N1Cc(cc(cc2)N(C)C)c2OCC1)=O

InChI

InChI=1S/C14H20N2O2/c1-4-14(17)16-7-8-18-13-6-5-12(15(2)3)9-11(13)10-16/h5-6,9H,4,7-8,10H2,1-3H3

InChI Key

LTKBSLSHNXGREG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31961719

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

248.33

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.306

Distribution Coefficient, logD

2.300

Water Solubility, LogSw

-2.76

Polar Surface Area

27.380

Acid Dissociation Constant (pKa)

23.52

Base Dissociation Constant (pKb)

11.72

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

S555-1878 in Drug Discovery

Included in Screening Libraries

3D-Fragment Library (4274 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with S555-1878 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S555-1878?
Check Price and Availability of S555-1878, 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 S555-1878 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S555-1878
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S555-1878
  • 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 S555-1878 available by request