C437-0037 Screening compound: 5-[(3-chloro-2-methylphenyl)amino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-nitro-2H-1,2,3-triazol-1-ium-1-olate

C437-0037 Screening compound: 5-[(3-chloro-2-methylphenyl)amino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-nitro-2H-1,2,3-triazol-1-ium-1-olate
C437-0037 Screening compound: 5-[(3-chloro-2-methylphenyl)amino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-nitro-2H-1,2,3-triazol-1-ium-1-olate alternative view

Chemical Structure Depiction of ChemDiv screening compound C437-0037
5-[(3-chloro-2-methylphenyl)amino]-2-(2,3-dihydro-1,4-benzodioxin-6-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

C437-0037

Molecular Formula

C17H14ClN5O5 (C17 H14 ClN5 O5)

Compound Name

5-[(3-chloro-2-methylphenyl)amino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-nitro-2H-1,2,3-triazol-1-ium-1-olate

IUPAC name

5-[(3-chloro-2-methylphenyl)amino]-2-(23-dihydro-14-benzodioxin-6-yl)-4-nitro-2H-123-triazol-1-ium-1-olate

SMILES

Cc(c(Nc(c([N+]([O-])=O)nn1-c(cc2)cc3c2OCCO3)[n+]1[O-])ccc1)c1Cl

InChI

InChI=1S/C17H14ClN5O5/c1-10-12(18)3-2-4-13(10)19-16-17(23(25)26)20-21(22(16)24)11-5-6-14-15(9-11)28-8-7-27-14/h2-6,9,19H,7-8H2,1H3

InChI Key

GGFKEUOLBDRBER-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06006744

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

403.78

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.185

Distribution Coefficient, logD

3.185

Water Solubility, LogSw

-3.63

Polar Surface Area

91.209

Acid Dissociation Constant (pKa)

12.83

Base Dissociation Constant (pKb)

-2.41

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.60

C437-0037 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 C437-0037 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C437-0037 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C437-0037
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C437-0037
  • 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 C437-0037 available by request