C301-0851 Screening compound: 2-(4-chlorophenyl)-5-(2-methylpiperidin-1-yl)-4-nitro-2H-1,2,3-triazol-1-ium-1-olate

C301-0851 Screening compound: 2-(4-chlorophenyl)-5-(2-methylpiperidin-1-yl)-4-nitro-2H-1,2,3-triazol-1-ium-1-olate
C301-0851 Screening compound: 2-(4-chlorophenyl)-5-(2-methylpiperidin-1-yl)-4-nitro-2H-1,2,3-triazol-1-ium-1-olate alternative view

Chemical Structure Depiction of ChemDiv screening compound C301-0851
2-(4-chlorophenyl)-5-(2-methylpiperidin-1-yl)-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

C301-0851

Molecular Formula

C14H16ClN5O3 (C14 H16 ClN5 O3)

Compound Name

2-(4-chlorophenyl)-5-(2-methylpiperidin-1-yl)-4-nitro-2H-1,2,3-triazol-1-ium-1-olate

IUPAC name

2-(4-chlorophenyl)-5-(2-methylpiperidin-1-yl)-4-nitro-2H-123-triazol-1-ium-1-olate

SMILES

CC(CCCC1)N1c(c([N+]([O-])=O)nn1-c(cc2)ccc2Cl)[n+]1[O-]

InChI

InChI=1S/C14H16ClN5O3/c1-10-4-2-3-9-17(10)14-13(20(22)23)16-18(19(14)21)12-7-5-11(15)6-8-12/h5-8,10H,2-4,9H2,1H3/t10-/m0/s1

InChI Key

HKNBJUKVVUSKSM-JTQLQIEISA-N

MDL Number (MFCD)

MFCD14741988

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

337.77

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.307

Distribution Coefficient, logD

3.307

Water Solubility, LogSw

-3.68

Polar Surface Area

69.042

Acid Dissociation Constant (pKa)

24.60

Base Dissociation Constant (pKb)

-2.77

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.90

C301-0851 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C301-0851 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C301-0851?
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What is the minimum amount of C301-0851 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C301-0851
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C301-0851
  • 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 C301-0851 available by request