K784-6199 Screening compound: 2-({7-[(3-methylbutyl)sulfanyl]-4-nitro-2,1,3-benzoxadiazol-5-yl}amino)ethan-1-ol

K784-6199 Screening compound: 2-({7-[(3-methylbutyl)sulfanyl]-4-nitro-2,1,3-benzoxadiazol-5-yl}amino)ethan-1-ol
K784-6199 Screening compound: 2-({7-[(3-methylbutyl)sulfanyl]-4-nitro-2,1,3-benzoxadiazol-5-yl}amino)ethan-1-ol alternative view

Chemical Structure Depiction of ChemDiv screening compound K784-6199
2-({7-[(3-methylbutyl)sulfanyl]-4-nitro-2,1,3-benzoxadiazol-5-yl}amino)ethan-1-ol

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

K784-6199

Molecular Formula

C13H18N4O4S (C13 H18 N4 O4 S)

Compound Name

2-({7-[(3-methylbutyl)sulfanyl]-4-nitro-2,1,3-benzoxadiazol-5-yl}amino)ethan-1-ol

IUPAC name

2-({7-[(3-methylbutyl)sulfanyl]-4-nitro-213-benzoxadiazol-5-yl}amino)ethan-1-ol

SMILES

CC(C)CCSc(c1nonc11)cc(NCCO)c1[N+]([O-])=O

InChI

InChI=1S/C13H18N4O4S/c1-8(2)3-6-22-10-7-9(14-4-5-18)13(17(19)20)12-11(10)15-21-16-12/h7-8,14,18H,3-6H2,1-2H3

InChI Key

FWMLSXBSPIIDFE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15098436

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

326.38

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.503

Distribution Coefficient, logD

3.503

Water Solubility, LogSw

-4.00

Polar Surface Area

96.184

Acid Dissociation Constant (pKa)

15.18

Base Dissociation Constant (pKb)

-4.50

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

53.80

K784-6199 in Drug Discovery

Included in Screening Libraries

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

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with K784-6199 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K784-6199?
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What is the minimum amount of K784-6199 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K784-6199
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K784-6199
  • 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 K784-6199 available by request