3260-0345 Screening compound: 2-(3-butyl-2-imino-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-1-(4-nitrophenyl)ethan-1-one

3260-0345 Screening compound: 2-(3-butyl-2-imino-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-1-(4-nitrophenyl)ethan-1-one
3260-0345 Screening compound: 2-(3-butyl-2-imino-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-1-(4-nitrophenyl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 3260-0345
2-(3-butyl-2-imino-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-1-(4-nitrophenyl)ethan-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

3260-0345

Molecular Formula

C19H20N4O3 (C19 H20 N4 O3)

Compound Name

2-(3-butyl-2-imino-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-1-(4-nitrophenyl)ethan-1-one

IUPAC name

2-(3-butyl-2-imino-23-dihydro-1H-13-benzodiazol-1-yl)-1-(4-nitrophenyl)ethan-1-one

SMILES

CCCCN(c(cccc1)c1N1CC(c(cc2)ccc2[N+]([O-])=O)=O)C1=N

InChI

InChI=1S/C19H20N4O3/c1-2-3-12-21-16-6-4-5-7-17(16)22(19(21)20)13-18(24)14-8-10-15(11-9-14)23(25)26/h4-11,20H,2-3,12-13H2,1H3

InChI Key

PKAWZDKTBOFAKM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01816608

Chemical and Physical Properties

Saltdata

HBr

Molecular Weight

352.39

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.797

Distribution Coefficient, logD

3.290

Water Solubility, LogSw

-3.93

Polar Surface Area

68.461

Acid Dissociation Constant (pKa)

21.84

Base Dissociation Constant (pKb)

7.75

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.30

3260-0345 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 3260-0345 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3260-0345?
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What is the minimum amount of 3260-0345 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3260-0345
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3260-0345
  • 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 3260-0345 available by request