Y502-8810 Screening compound: N~3~-(5-bromo-2-pyridyl)-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide

Y502-8810 Screening compound: N~3~-(5-bromo-2-pyridyl)-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide
Y502-8810 Screening compound: N~3~-(5-bromo-2-pyridyl)-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y502-8810
N~3~-(5-bromo-2-pyridyl)-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide

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

Y502-8810

Molecular Formula

C13H12BrN3O2 (C13 H12 BrN3 O2)

Compound Name

N~3~-(5-bromo-2-pyridyl)-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide

IUPAC name

N-(5-bromopyridin-2-yl)-4567-tetrahydro-12-benzoxazole-3-carboxamide

SMILES

O=C(c1noc2c1CCCC2)Nc(cc1)ncc1Br

InChI

InChI=1S/C13H12BrN3O2/c14-8-5-6-11(15-7-8)16-13(18)12-9-3-1-2-4-10(9)19-17-12/h5-7H,1-4H2,(H,15,16,18)

InChI Key

ILNBWJOCWFWGMT-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

322.16

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.397

Distribution Coefficient, logD

3.285

Water Solubility, LogSw

-3.45

Polar Surface Area

55.434

Acid Dissociation Constant (pKa)

7.93

Base Dissociation Constant (pKb)

1.17

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.77

Y502-8810 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 Y502-8810 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y502-8810?
Check Price and Availability of Y502-8810, 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 Y502-8810 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y502-8810
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y502-8810
  • 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 Y502-8810 available by request