K788-0558 Screening compound: 2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]-N-(butan-2-yl)acetamide

K788-0558 Screening compound: 2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]-N-(butan-2-yl)acetamide
K788-0558 Screening compound: 2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]-N-(butan-2-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K788-0558
2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]-N-(butan-2-yl)acetamide

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

K788-0558

Molecular Formula

C21H21BrN2O3 (C21 H21 BrN2 O3)

Compound Name

2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]-N-(butan-2-yl)acetamide

IUPAC name

2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-34-dihydro-2H-14-benzoxazin-4-yl]-N-(butan-2-yl)acetamide

SMILES

CCC(C)NC(CN(c(cccc1)c1O/C1=C/c2cccc(Br)c2)C1=O)=O

InChI

InChI=1S/C21H21BrN2O3/c1-3-14(2)23-20(25)13-24-17-9-4-5-10-18(17)27-19(21(24)26)12-15-7-6-8-16(22)11-15/h4-12,14H,3,13H2,1-2H3,(H,23,25)/t14-/m0/s1

InChI Key

QIESUVBZTDEFTQ-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD15102652

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

429.31

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.253

Distribution Coefficient, logD

4.253

Water Solubility, LogSw

-4.25

Polar Surface Area

47.217

Acid Dissociation Constant (pKa)

16.00

Base Dissociation Constant (pKb)

4.37

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.80

References: we are preparing a list of scientific research reports with K788-0558 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K788-0558?
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What is the minimum amount of K788-0558 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K788-0558
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K788-0558
  • 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 K788-0558 available by request