H050-0001 Screening compound: (1R,12S)-5,8,14-triazatetracyclo[10.3.1.0~2,11~.0~4,9~]hexadeca-2,4,6,8,10-pentaene

H050-0001 Screening compound: (1R,12S)-5,8,14-triazatetracyclo[10.3.1.0~2,11~.0~4,9~]hexadeca-2,4,6,8,10-pentaene
H050-0001 Screening compound: (1R,12S)-5,8,14-triazatetracyclo[10.3.1.0~2,11~.0~4,9~]hexadeca-2,4,6,8,10-pentaene alternative view

Chemical Structure Depiction of ChemDiv screening compound H050-0001
(1R,12S)-5,8,14-triazatetracyclo[10.3.1.0~2,11~.0~4,9~]hexadeca-2,4,6,8,10-pentaene

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

H050-0001

Molecular Formula

C13H13N3 (C13 H13 N3)

Compound Name

(1R,12S)-5,8,14-triazatetracyclo[10.3.1.0~2,11~.0~4,9~]hexadeca-2,4,6,8,10-pentaene

IUPAC name

(1R12S)-5814-triazatetracyclo[10.3.1.0^{211}.0^{49}]hexadeca-246810-pentaene

SMILES

C([C@@H]1CNC2)[C@@H]2c2c1cc1nccnc1c2

InChI

InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2/t8-,9-/m0/s1

InChI Key

JQSHBVHOMNKWFT-IUCAKERBSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

HOOCCH(OH)CH(OH)COOH

Molecular Weight

211.27

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

0.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

1.326

Distribution Coefficient, logD

1.243

Water Solubility, LogSw

-1.64

Polar Surface Area

30.066

Acid Dissociation Constant (pKa)

16.16

Base Dissociation Constant (pKb)

6.72

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

38.46

H050-0001 in Drug Discovery

Included in Screening Libraries

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

CNS Annotated Library (688 compounds)

Human Ion Channels Annotated Library (353 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with H050-0001 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound H050-0001?
Check Price and Availability of H050-0001, 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 H050-0001 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for H050-0001
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for H050-0001
  • 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 H050-0001 available by request