4061-0018 Screening compound: N6-(2,4-dimethylphenyl)-N4,N4-dimethyl-7-nitro-2,1,3-benzoxadiazole-4,6-diamine

4061-0018 Screening compound: N6-(2,4-dimethylphenyl)-N4,N4-dimethyl-7-nitro-2,1,3-benzoxadiazole-4,6-diamine
4061-0018 Screening compound: N6-(2,4-dimethylphenyl)-N4,N4-dimethyl-7-nitro-2,1,3-benzoxadiazole-4,6-diamine alternative view

Chemical Structure Depiction of ChemDiv screening compound 4061-0018
N6-(2,4-dimethylphenyl)-N4,N4-dimethyl-7-nitro-2,1,3-benzoxadiazole-4,6-diamine

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

4061-0018

Molecular Formula

C16H17N5O3 (C16 H17 N5 O3)

Compound Name

N6-(2,4-dimethylphenyl)-N4,N4-dimethyl-7-nitro-2,1,3-benzoxadiazole-4,6-diamine

IUPAC name

N6-(24-dimethylphenyl)-N4N4-dimethyl-7-nitro-213-benzoxadiazole-46-diamine

SMILES

Cc(cc1)cc(C)c1Nc(cc(c1nonc11)N(C)C)c1[N+]([O-])=O

InChI

InChI=1S/C16H17N5O3/c1-9-5-6-11(10(2)7-9)17-12-8-13(20(3)4)14-15(19-24-18-14)16(12)21(22)23/h5-8,17H,1-4H3

InChI Key

GJVZDYSRGUWVQA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02162539

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

327.34

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.259

Distribution Coefficient, logD

5.259

Water Solubility, LogSw

-5.15

Polar Surface Area

79.899

Acid Dissociation Constant (pKa)

14.47

Base Dissociation Constant (pKb)

-4.43

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

4061-0018 in Drug Discovery

Included in Screening Libraries

Cardiovascular Library (22201 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular

References: we are preparing a list of scientific research reports with 4061-0018 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4061-0018?
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What is the minimum amount of 4061-0018 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4061-0018
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4061-0018
  • 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 4061-0018 available by request