8012-5052 Screening compound: 2-[(8-methoxy-4-quinolyl)sulfonyl]-1,2,3,4-tetrahydro-1-isoquinolinecarboxylic acid

8012-5052 Screening compound: 2-[(8-methoxy-4-quinolyl)sulfonyl]-1,2,3,4-tetrahydro-1-isoquinolinecarboxylic acid
8012-5052 Screening compound: 2-[(8-methoxy-4-quinolyl)sulfonyl]-1,2,3,4-tetrahydro-1-isoquinolinecarboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-5052
2-[(8-methoxy-4-quinolyl)sulfonyl]-1,2,3,4-tetrahydro-1-isoquinolinecarboxylic acid

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

8012-5052

Molecular Formula

C20H18N2O5S (C20 H18 N2 O5 S)

Compound Name

2-[(8-methoxy-4-quinolyl)sulfonyl]-1,2,3,4-tetrahydro-1-isoquinolinecarboxylic acid

IUPAC name

2-[(8-methoxyquinolin-4-yl)sulfonyl]-1234-tetrahydroisoquinoline-1-carboxylic acid

SMILES

COc(cccc12)c1nccc2S(N(CC1)C(C(O)=O)c2c1cccc2)(=O)=O

InChI

InChI=1S/C20H18N2O5S/c1-27-16-8-4-7-15-17(9-11-21-18(15)16)28(25,26)22-12-10-13-5-2-3-6-14(13)19(22)20(23)24/h2-9,11,19H,10,12H2,1H3,(H,23,24)/t19-/m1/s1

InChI Key

RXGHJANOPCVWMS-LJQANCHMSA-N

MDL Number (MFCD)

MFCD03036236

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

398.44

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.666

Distribution Coefficient, logD

-1.670

Water Solubility, LogSw

-2.94

Polar Surface Area

77.544

Acid Dissociation Constant (pKa)

3.06

Base Dissociation Constant (pKb)

5.84

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.00

8012-5052 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8012-5052 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-5052?
Check Price and Availability of 8012-5052, 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 8012-5052 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-5052
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-5052
  • 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 8012-5052 available by request