8013-6357 Screening compound: N-(1,3-benzodioxol-5-ylmethyl)(1,2,3,4-tetrahydro-1-isoquinolinyl)methanamine

8013-6357 Screening compound: N-(1,3-benzodioxol-5-ylmethyl)(1,2,3,4-tetrahydro-1-isoquinolinyl)methanamine
8013-6357 Screening compound: N-(1,3-benzodioxol-5-ylmethyl)(1,2,3,4-tetrahydro-1-isoquinolinyl)methanamine alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-6357
N-(1,3-benzodioxol-5-ylmethyl)(1,2,3,4-tetrahydro-1-isoquinolinyl)methanamine

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

8013-6357

Molecular Formula

C18H20N2O2 (C18 H20 N2 O2)

Compound Name

N-(1,3-benzodioxol-5-ylmethyl)(1,2,3,4-tetrahydro-1-isoquinolinyl)methanamine

IUPAC name

[(2H-13-benzodioxol-5-yl)methyl][(1234-tetrahydroisoquinolin-1-yl)methyl]amine

SMILES

C(C1NCCc2c1cccc2)NCc(cc1)cc2c1OCO2

InChI

InChI=1S/C18H20N2O2/c1-2-4-15-14(3-1)7-8-20-16(15)11-19-10-13-5-6-17-18(9-13)22-12-21-17/h1-6,9,16,19-20H,7-8,10-12H2/t16-/m0/s1

InChI Key

OPWCYXCZIJRRLS-INIZCTEOSA-N

MDL Number (MFCD)

MFCD03767190

Chemical and Physical Properties

Saltdata

HOOCCOOH

Molecular Weight

296.37

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.483

Distribution Coefficient, logD

0.964

Water Solubility, LogSw

-2.71

Polar Surface Area

41.417

Acid Dissociation Constant (pKa)

25.36

Base Dissociation Constant (pKb)

8.91

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.33

8013-6357 in Drug Discovery

Included in Screening Libraries

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

CNS Targets (44014 compounds)

Protein Arginine Methyltransferases Library (27925 compounds)

Ion Channels Focused Library (26372 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Nervous system
  • Cardiovascular
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Others
  • Ion Channels
  • Phosphatases
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 8013-6357 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-6357?
Check Price and Availability of 8013-6357, 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 8013-6357 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-6357
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-6357
  • 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 8013-6357 available by request