C437-0155 Screening compound: 5-(cycloheptylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-nitro-2H-1,2,3-triazol-1-ium-1-olate

C437-0155 Screening compound: 5-(cycloheptylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-nitro-2H-1,2,3-triazol-1-ium-1-olate
C437-0155 Screening compound: 5-(cycloheptylamino)-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 C437-0155
5-(cycloheptylamino)-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

C437-0155

Molecular Formula

C17H21N5O5 (C17 H21 N5 O5)

Compound Name

5-(cycloheptylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-nitro-2H-1,2,3-triazol-1-ium-1-olate

IUPAC name

5-(cycloheptylamino)-2-(23-dihydro-14-benzodioxin-6-yl)-4-nitro-2H-123-triazol-1-ium-1-olate

SMILES

[O-][N+](c1nn(-c(cc2)cc3c2OCCO3)[n+]([O-])c1NC1CCCCCC1)=O

InChI

InChI=1S/C17H21N5O5/c23-21-16(18-12-5-3-1-2-4-6-12)17(22(24)25)19-20(21)13-7-8-14-15(11-13)27-10-9-26-14/h7-8,11-12,18H,1-6,9-10H2

InChI Key

KZJLTGKRHOFWIO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06006726

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

375.38

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

2.629

Distribution Coefficient, logD

2.629

Water Solubility, LogSw

-2.92

Polar Surface Area

93.285

Acid Dissociation Constant (pKa)

15.09

Base Dissociation Constant (pKb)

-2.30

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

52.90

C437-0155 in Drug Discovery

Included in Screening Libraries

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

Regenerative Medicine Focused Library (23016 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds

References: we are preparing a list of scientific research reports with C437-0155 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C437-0155?
Check Price and Availability of C437-0155, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of C437-0155 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C437-0155
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C437-0155
  • 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 C437-0155 available by request