3448-3892 Screening compound: 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile

3448-3892 Screening compound: 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
3448-3892 Screening compound: 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 3448-3892
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile

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

3448-3892

Molecular Formula

C18H17BrN2O4 (C18 H17 BrN2 O4)

Compound Name

2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile

IUPAC name

2-amino-4-(3-bromo-45-dimethoxyphenyl)-5-oxo-5678-tetrahydro-4H-chromene-3-carbonitrile

SMILES

COc1cc(C2C(C#N)=C(N)OC(CCC3)=C2C3=O)cc(Br)c1OC

InChI

InChI=1S/C18H17BrN2O4/c1-23-14-7-9(6-11(19)17(14)24-2)15-10(8-20)18(21)25-13-5-3-4-12(22)16(13)15/h6-7,15H,3-5,21H2,1-2H3/t15-/m1/s1

InChI Key

HUXVGKIGYNAPKG-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD02642594

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

405.25

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.360

Distribution Coefficient, logD

2.360

Water Solubility, LogSw

-2.69

Polar Surface Area

74.950

Acid Dissociation Constant (pKa)

14.37

Base Dissociation Constant (pKb)

-0.48

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

3448-3892 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3448-3892 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3448-3892?
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What is the minimum amount of 3448-3892 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3448-3892
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3448-3892
  • 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 3448-3892 available by request