C085-0691 Screening compound: 2-[4-(2-methylpropyl)benzenesulfonyl]-1,2,3,4-tetrahydroisoquinoline

C085-0691 Screening compound: 2-[4-(2-methylpropyl)benzenesulfonyl]-1,2,3,4-tetrahydroisoquinoline
C085-0691 Screening compound: 2-[4-(2-methylpropyl)benzenesulfonyl]-1,2,3,4-tetrahydroisoquinoline alternative view

Chemical Structure Depiction of ChemDiv screening compound C085-0691
2-[4-(2-methylpropyl)benzenesulfonyl]-1,2,3,4-tetrahydroisoquinoline

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

C085-0691

Molecular Formula

C19H23NO2S (C19 H23 NO2 S)

Compound Name

2-[4-(2-methylpropyl)benzenesulfonyl]-1,2,3,4-tetrahydroisoquinoline

IUPAC name

2-[4-(2-methylpropyl)benzenesulfonyl]-1234-tetrahydroisoquinoline

SMILES

CC(C)Cc(cc1)ccc1S(N(CC1)Cc2c1cccc2)(=O)=O

InChI

InChI=1S/C19H23NO2S/c1-15(2)13-16-7-9-19(10-8-16)23(21,22)20-12-11-17-5-3-4-6-18(17)14-20/h3-10,15H,11-14H2,1-2H3

InChI Key

SZBDPMQSRMLVQP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03449371

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

329.46

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.007

Distribution Coefficient, logD

5.007

Water Solubility, LogSw

-4.51

Polar Surface Area

31.611

Acid Dissociation Constant (pKa)

24.74

Base Dissociation Constant (pKb)

-4.82

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.80

C085-0691 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 C085-0691 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C085-0691?
Check Price and Availability of C085-0691, 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 C085-0691 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C085-0691
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C085-0691
  • 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 C085-0691 available by request