C301-0387 Screening compound: 2-(4-chlorophenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-4-nitro-2H-1,2,3-triazol-1-ium-1-olate

C301-0387 Screening compound: 2-(4-chlorophenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-4-nitro-2H-1,2,3-triazol-1-ium-1-olate
C301-0387 Screening compound: 2-(4-chlorophenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-4-nitro-2H-1,2,3-triazol-1-ium-1-olate alternative view

Chemical Structure Depiction of ChemDiv screening compound C301-0387
2-(4-chlorophenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-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

C301-0387

Molecular Formula

C18H18ClN5O5 (C18 H18 ClN5 O5)

Compound Name

2-(4-chlorophenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-4-nitro-2H-1,2,3-triazol-1-ium-1-olate

IUPAC name

2-(4-chlorophenyl)-5-{[2-(34-dimethoxyphenyl)ethyl]amino}-4-nitro-2H-123-triazol-1-ium-1-olate

SMILES

COc(ccc(CCNc(c([N+]([O-])=O)nn1-c(cc2)ccc2Cl)[n+]1[O-])c1)c1OC

InChI

InChI=1S/C18H18ClN5O5/c1-28-15-8-3-12(11-16(15)29-2)9-10-20-17-18(24(26)27)21-22(23(17)25)14-6-4-13(19)5-7-14/h3-8,11,20H,9-10H2,1-2H3

InChI Key

NCUMPILSNYJYEO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14741774

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

419.82

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.034

Distribution Coefficient, logD

3.034

Water Solubility, LogSw

-3.63

Polar Surface Area

92.508

Acid Dissociation Constant (pKa)

14.65

Base Dissociation Constant (pKb)

-2.74

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.20

C301-0387 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 C301-0387 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C301-0387?
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What is the minimum amount of C301-0387 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C301-0387
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C301-0387
  • 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 C301-0387 available by request