Y206-3745 Screening compound: 3-{[(1,3-benzodioxol-5-ylmethyl)amino]carbonyl}bicyclo[2.2.2]octane-2-carboxylic acid

Y206-3745 Screening compound: 3-{[(1,3-benzodioxol-5-ylmethyl)amino]carbonyl}bicyclo[2.2.2]octane-2-carboxylic acid
Y206-3745 Screening compound: 3-{[(1,3-benzodioxol-5-ylmethyl)amino]carbonyl}bicyclo[2.2.2]octane-2-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound Y206-3745
3-{[(1,3-benzodioxol-5-ylmethyl)amino]carbonyl}bicyclo[2.2.2]octane-2-carboxylic acid

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

Y206-3745

Molecular Formula

C18H21NO5 (C18 H21 NO5)

Compound Name

3-{[(1,3-benzodioxol-5-ylmethyl)amino]carbonyl}bicyclo[2.2.2]octane-2-carboxylic acid

IUPAC name

3-{[(2H-13-benzodioxol-5-yl)methyl]carbamoyl}bicyclo[2.2.2]octane-2-carboxylic acid

SMILES

OC(C(C1CCC2CC1)C2C(NCc(cc1)cc2c1OCO2)=O)=O

InChI

InChI=1S/C18H21NO5/c20-17(15-11-2-4-12(5-3-11)16(15)18(21)22)19-8-10-1-6-13-14(7-10)24-9-23-13/h1,6-7,11-12,15-16H,2-5,8-9H2,(H,19,20)(H,21,22)

InChI Key

WXFWUMJWNDKQPQ-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

331.37

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.285

Distribution Coefficient, logD

-0.335

Water Solubility, LogSw

-2.61

Polar Surface Area

70.288

Acid Dissociation Constant (pKa)

4.78

Base Dissociation Constant (pKb)

-0.42

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

55.56

Y206-3745 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 Y206-3745 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y206-3745?
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What is the minimum amount of Y206-3745 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y206-3745
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y206-3745
  • 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 Y206-3745 available by request