8013-1758 Screening compound: 1-(2-phenyl-2H-1,2,3-triazol-4-yl)-1,2,3,4-butanetetraol

8013-1758 Screening compound: 1-(2-phenyl-2H-1,2,3-triazol-4-yl)-1,2,3,4-butanetetraol
8013-1758 Screening compound: 1-(2-phenyl-2H-1,2,3-triazol-4-yl)-1,2,3,4-butanetetraol alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-1758
1-(2-phenyl-2H-1,2,3-triazol-4-yl)-1,2,3,4-butanetetraol

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

8013-1758

Molecular Formula

C12H15N3O4 (C12 H15 N3 O4)

Compound Name

1-(2-phenyl-2H-1,2,3-triazol-4-yl)-1,2,3,4-butanetetraol

IUPAC name

1-(2-phenyl-2H-123-triazol-4-yl)butane-1234-tetrol

SMILES

OCC(C(C(c1nn(-c2ccccc2)nc1)O)O)O

InChI

InChI=1S/C12H15N3O4/c16-7-10(17)12(19)11(18)9-6-13-15(14-9)8-4-2-1-3-5-8/h1-6,10-12,16-19H,7H2

InChI Key

JNMUJXXKLZFAIT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02253422

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

265.27

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

-0.857

Distribution Coefficient, logD

-0.857

Water Solubility, LogSw

-0.51

Polar Surface Area

89.432

Acid Dissociation Constant (pKa)

13.24

Base Dissociation Constant (pKb)

-2.72

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

33.30

8013-1758 in Drug Discovery

Included in Screening Libraries

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

Dark Chemical Matter Library (18430 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8013-1758 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-1758?
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What is the minimum amount of 8013-1758 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-1758
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-1758
  • 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 8013-1758 available by request