8012-0664 Screening compound: 2-(2,1,3-benzothiadiazole-4-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid

8012-0664 Screening compound: 2-(2,1,3-benzothiadiazole-4-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
8012-0664 Screening compound: 2-(2,1,3-benzothiadiazole-4-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-0664
2-(2,1,3-benzothiadiazole-4-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxylic 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

8012-0664

Molecular Formula

C16H13N3O4S2 (C16 H13 N3 O4 S2)

Compound Name

2-(2,1,3-benzothiadiazole-4-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid

IUPAC name

2-(213-benzothiadiazole-4-sulfonyl)-1234-tetrahydroisoquinoline-1-carboxylic acid

SMILES

OC(C(c1c(CC2)cccc1)N2S(c1cccc2nsnc12)(=O)=O)=O

InChI

InChI=1S/C16H13N3O4S2/c20-16(21)15-11-5-2-1-4-10(11)8-9-19(15)25(22,23)13-7-3-6-12-14(13)18-24-17-12/h1-7,15H,8-9H2,(H,20,21)/t15-/m1/s1

InChI Key

ZZEZOZZLTSEWAP-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD03035664

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

375.43

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.480

Distribution Coefficient, logD

-1.856

Water Solubility, LogSw

-2.44

Polar Surface Area

81.333

Acid Dissociation Constant (pKa)

3.06

Base Dissociation Constant (pKb)

-1.00

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

18.80

8012-0664 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8012-0664 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-0664?
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What is the minimum amount of 8012-0664 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-0664
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-0664
  • 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 8012-0664 available by request