4401-0061 Screening compound: 8-methyl-2,3,3a,4,5,6-hexahydro-1H-pyrimido[5,6,1-jk]carbazole

4401-0061 Screening compound: 8-methyl-2,3,3a,4,5,6-hexahydro-1H-pyrimido[5,6,1-jk]carbazole
4401-0061 Screening compound: 8-methyl-2,3,3a,4,5,6-hexahydro-1H-pyrimido[5,6,1-jk]carbazole alternative view

Chemical Structure Depiction of ChemDiv screening compound 4401-0061
8-methyl-2,3,3a,4,5,6-hexahydro-1H-pyrimido[5,6,1-jk]carbazole

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

4401-0061

Molecular Formula

C15H18N2 (C15 H18 N2)

Compound Name

8-methyl-2,3,3a,4,5,6-hexahydro-1H-pyrimido[5,6,1-jk]carbazole

IUPAC name

12-methyl-13-diazatetracyclo[7.6.1.0^{516}.0^{1015}]hexadeca-9(16)10(15)1113-tetraene

SMILES

Cc(cc1)cc2c1n1c3c2CCCC3CNC1

InChI

InChI=1S/C15H18N2/c1-10-5-6-14-13(7-10)12-4-2-3-11-8-16-9-17(14)15(11)12/h5-7,11,16H,2-4,8-9H2,1H3/t11-/m0/s1

InChI Key

FSIGALZTPGKSDE-NSHDSACASA-N

MDL Number (MFCD)

MFCD00469369

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

226.32

Hydrogen Bond Acceptors Count

1.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

0.00

Number of Nitrogen and Oxygen Atoms

2

Partition Coefficient, logP

3.906

Distribution Coefficient, logD

-0.165

Water Solubility, LogSw

-4.06

Polar Surface Area

11.404

Acid Dissociation Constant (pKa)

24.97

Base Dissociation Constant (pKb)

11.47

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

46.70

4401-0061 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 4401-0061 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4401-0061?
Check Price and Availability of 4401-0061, 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 4401-0061 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4401-0061
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4401-0061
  • 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 4401-0061 available by request