D731-0513 Screening compound: 2-(1-PHENYL-5-PROPYL-1H-1,2,3-TRIAZOLE-4-CARBONYL)-1,2,3,4-TETRAHYDROISOQUINOLINE

D731-0513 Screening compound: 2-(1-PHENYL-5-PROPYL-1H-1,2,3-TRIAZOLE-4-CARBONYL)-1,2,3,4-TETRAHYDROISOQUINOLINE
D731-0513 Screening compound: 2-(1-PHENYL-5-PROPYL-1H-1,2,3-TRIAZOLE-4-CARBONYL)-1,2,3,4-TETRAHYDROISOQUINOLINE alternative view

Chemical Structure Depiction of ChemDiv screening compound D731-0513
2-(1-PHENYL-5-PROPYL-1H-1,2,3-TRIAZOLE-4-CARBONYL)-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

D731-0513

Molecular Formula

C21H22N4O (C21 H22 N4 O)

Compound Name

2-(1-PHENYL-5-PROPYL-1H-1,2,3-TRIAZOLE-4-CARBONYL)-1,2,3,4-TETRAHYDROISOQUINOLINE

IUPAC name

2-(1-phenyl-5-propyl-1H-123-triazole-4-carbonyl)-1234-tetrahydroisoquinoline

SMILES

CCCc1c(C(N(CC2)Cc3c2cccc3)=O)nnn1-c1ccccc1

InChI

InChI=1S/C21H22N4O/c1-2-8-19-20(22-23-25(19)18-11-4-3-5-12-18)21(26)24-14-13-16-9-6-7-10-17(16)15-24/h3-7,9-12H,2,8,13-15H2,1H3

InChI Key

KBBFRHRDXBBZGL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09874577

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

346.43

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.791

Distribution Coefficient, logD

3.791

Water Solubility, LogSw

-3.70

Polar Surface Area

42.902

Acid Dissociation Constant (pKa)

19.72

Base Dissociation Constant (pKb)

-2.28

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

D731-0513 in Drug Discovery

Included in Screening Libraries

Antibacterial Compounds Library (13827 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with D731-0513 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D731-0513?
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What is the minimum amount of D731-0513 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D731-0513
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D731-0513
  • 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 D731-0513 available by request