4061-0020 Screening compound: N-(3,4-dimethylphenyl)-7-(3-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-amine

4061-0020 Screening compound: N-(3,4-dimethylphenyl)-7-(3-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-amine
4061-0020 Screening compound: N-(3,4-dimethylphenyl)-7-(3-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-amine alternative view

Chemical Structure Depiction of ChemDiv screening compound 4061-0020
N-(3,4-dimethylphenyl)-7-(3-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-amine

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

4061-0020

Molecular Formula

C20H23N5O3 (C20 H23 N5 O3)

Compound Name

N-(3,4-dimethylphenyl)-7-(3-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-amine

IUPAC name

N-(34-dimethylphenyl)-7-(3-methylpiperidin-1-yl)-4-nitro-213-benzoxadiazol-5-amine

SMILES

CC(CCC1)CN1c(c1nonc11)cc(Nc2cc(C)c(C)cc2)c1[N+]([O-])=O

InChI

InChI=1S/C20H23N5O3/c1-12-5-4-8-24(11-12)17-10-16(21-15-7-6-13(2)14(3)9-15)20(25(26)27)19-18(17)22-28-23-19/h6-7,9-10,12,21H,4-5,8,11H2,1-3H3/t12-/m0/s1

InChI Key

CPMXZRIFIUEVFD-LBPRGKRZSA-N

MDL Number (MFCD)

MFCD02161665

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

381.43

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

6.472

Distribution Coefficient, logD

6.472

Water Solubility, LogSw

-5.74

Polar Surface Area

81.178

Acid Dissociation Constant (pKa)

14.89

Base Dissociation Constant (pKb)

-4.07

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.00

4061-0020 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4061-0020 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4061-0020?
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What is the minimum amount of 4061-0020 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4061-0020
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4061-0020
  • 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 4061-0020 available by request