8016-4333 Screening compound: methyl 4-cyano-7,8-difluoro-3-hydroxypyrido[1,2-a][1,3]benzimidazole-2-carboxylate

8016-4333 Screening compound: methyl 4-cyano-7,8-difluoro-3-hydroxypyrido[1,2-a][1,3]benzimidazole-2-carboxylate
8016-4333 Screening compound: methyl 4-cyano-7,8-difluoro-3-hydroxypyrido[1,2-a][1,3]benzimidazole-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-4333
methyl 4-cyano-7,8-difluoro-3-hydroxypyrido[1,2-a][1,3]benzimidazole-2-carboxylate

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

8016-4333

Molecular Formula

C14H7F2N3O3 (C14 H7 F2 N3 O3)

Compound Name

methyl 4-cyano-7,8-difluoro-3-hydroxypyrido[1,2-a][1,3]benzimidazole-2-carboxylate

IUPAC name

methyl 10-cyano-45-difluoro-11-hydroxy-18-diazatricyclo[7.4.0.0^{27}]trideca-2(7)3581012-hexaene-12-carboxylate

SMILES

COC(c(c(O)c1C#N)cn(c2c3)c1nc2cc(F)c3F)=O

InChI

InChI=1S/C14H7F2N3O3/c1-22-14(21)7-5-19-11-3-9(16)8(15)2-10(11)18-13(19)6(4-17)12(7)20/h2-3,5,20H,1H3

InChI Key

BKZBXKRLYIHJGJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05856365

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

303.22

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.728

Distribution Coefficient, logD

0.553

Water Solubility, LogSw

-2.87

Polar Surface Area

62.234

Acid Dissociation Constant (pKa)

5.23

Base Dissociation Constant (pKb)

-1.08

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

7.14

8016-4333 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with 8016-4333 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-4333?
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What is the minimum amount of 8016-4333 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-4333
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-4333
  • 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 8016-4333 available by request