5135-0056 Screening compound: (1R,7S)-4-(2-pyridyl)-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione

5135-0056 Screening compound: (1R,7S)-4-(2-pyridyl)-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione
5135-0056 Screening compound: (1R,7S)-4-(2-pyridyl)-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 5135-0056
(1R,7S)-4-(2-pyridyl)-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione

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

5135-0056

Molecular Formula

C14H12N2O2 (C14 H12 N2 O2)

Compound Name

(1R,7S)-4-(2-pyridyl)-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione

IUPAC name

(1R7S)-4-(pyridin-2-yl)-4-azatricyclo[5.2.1.0^{26}]dec-8-ene-35-dione

SMILES

O=C(C([C@@H]1C=C[C@H]2C1)C2C1=O)N1c1ncccc1

InChI

InChI=1S/C14H12N2O2/c17-13-11-8-4-5-9(7-8)12(11)14(18)16(13)10-3-1-2-6-15-10/h1-6,8-9,11-12H,7H2/t8-,9-,11?,12?/m0/s1

InChI Key

VOMLWUQRCXRNBP-CRRMYELQSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

240.26

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

1.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

1.067

Distribution Coefficient, logD

1.067

Water Solubility, LogSw

-1.54

Polar Surface Area

38.236

Acid Dissociation Constant (pKa)

17.48

Base Dissociation Constant (pKb)

-2.12

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

35.70

5135-0056 in Drug Discovery

Included in Screening Libraries

3D-Fragment Library (4274 compounds)

CNS MPO Library (28609 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Fragments
Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with 5135-0056 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5135-0056?
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What is the minimum amount of 5135-0056 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5135-0056
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5135-0056
  • 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 5135-0056 available by request