8019-4177 Screening compound: 3-amino-4-(4-bromophenyl)-4-hydroxy-2-imino-3-azabicyclo[3.1.0]hexane-1,6,6-tricarbonitrile

8019-4177 Screening compound: 3-amino-4-(4-bromophenyl)-4-hydroxy-2-imino-3-azabicyclo[3.1.0]hexane-1,6,6-tricarbonitrile
8019-4177 Screening compound: 3-amino-4-(4-bromophenyl)-4-hydroxy-2-imino-3-azabicyclo[3.1.0]hexane-1,6,6-tricarbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8019-4177
3-amino-4-(4-bromophenyl)-4-hydroxy-2-imino-3-azabicyclo[3.1.0]hexane-1,6,6-tricarbonitrile

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

8019-4177

Molecular Formula

C14H9BrN6O (C14 H9 BrN6 O)

Compound Name

3-amino-4-(4-bromophenyl)-4-hydroxy-2-imino-3-azabicyclo[3.1.0]hexane-1,6,6-tricarbonitrile

IUPAC name

3-amino-4-(4-bromophenyl)-4-hydroxy-2-imino-3-azabicyclo[3.1.0]hexane-166-tricarbonitrile

SMILES

NN(C(C(C12C#N)C2(C#N)C#N)(c(cc2)ccc2Br)O)C1=N

InChI

InChI=1S/C14H9BrN6O/c15-9-3-1-8(2-4-9)14(22)10-12(5-16,6-17)13(10,7-18)11(19)21(14)20/h1-4,10,19,22H,20H2

InChI Key

VHDIOPZWFOFSNB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD10037731

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

357.17

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.365

Distribution Coefficient, logD

-0.513

Water Solubility, LogSw

-1.11

Polar Surface Area

104.207

Acid Dissociation Constant (pKa)

12.99

Base Dissociation Constant (pKb)

9.27

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

28.60

8019-4177 in Drug Discovery

Included in Screening Libraries

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8019-4177 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8019-4177?
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What is the minimum amount of 8019-4177 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8019-4177
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8019-4177
  • 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 8019-4177 available by request