C437-0338 Screening compound: 5-[(1-benzylpiperidin-4-yl)amino]-2-(4-methoxyphenyl)-4-nitro-2H-1,2,3-triazol-1-ium-1-olate

C437-0338 Screening compound: 5-[(1-benzylpiperidin-4-yl)amino]-2-(4-methoxyphenyl)-4-nitro-2H-1,2,3-triazol-1-ium-1-olate
C437-0338 Screening compound: 5-[(1-benzylpiperidin-4-yl)amino]-2-(4-methoxyphenyl)-4-nitro-2H-1,2,3-triazol-1-ium-1-olate alternative view

Chemical Structure Depiction of ChemDiv screening compound C437-0338
5-[(1-benzylpiperidin-4-yl)amino]-2-(4-methoxyphenyl)-4-nitro-2H-1,2,3-triazol-1-ium-1-olate

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

C437-0338

Molecular Formula

C21H24N6O4 (C21 H24 N6 O4)

Compound Name

5-[(1-benzylpiperidin-4-yl)amino]-2-(4-methoxyphenyl)-4-nitro-2H-1,2,3-triazol-1-ium-1-olate

IUPAC name

5-[(1-benzylpiperidin-4-yl)amino]-2-(4-methoxyphenyl)-4-nitro-2H-123-triazol-1-ium-1-olate

SMILES

COc(cc1)ccc1-n(nc1[N+]([O-])=O)[n+]([O-])c1NC1CCN(Cc2ccccc2)CC1

InChI

InChI=1S/C21H24N6O4/c1-31-19-9-7-18(8-10-19)25-23-21(27(29)30)20(26(25)28)22-17-11-13-24(14-12-17)15-16-5-3-2-4-6-16/h2-10,17,22H,11-15H2,1H3

InChI Key

LBXANFQOQNCQEL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14758043

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

424.46

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.955

Distribution Coefficient, logD

2.182

Water Solubility, LogSw

-3.29

Polar Surface Area

88.215

Acid Dissociation Constant (pKa)

16.41

Base Dissociation Constant (pKb)

8.09

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

C437-0338 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 C437-0338 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C437-0338?
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What is the minimum amount of C437-0338 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C437-0338
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C437-0338
  • 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 C437-0338 available by request