8012-0112 Screening compound: 2-amino-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-7-(furan-2-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile

8012-0112 Screening compound: 2-amino-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-7-(furan-2-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
8012-0112 Screening compound: 2-amino-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-7-(furan-2-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-0112
2-amino-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-7-(furan-2-yl)-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

8012-0112

Molecular Formula

C22H19N3O7 (C22 H19 N3 O7)

Compound Name

2-amino-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-7-(furan-2-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile

IUPAC name

2-amino-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-7-(furan-2-yl)-5-oxo-5678-tetrahydro-4H-chromene-3-carbonitrile

SMILES

CCOc1cc(C2C(C#N)=C(N)OC(CC(C3)c4ccco4)=C2C3=O)cc([N+]([O-])=O)c1O

InChI

InChI=1S/C22H19N3O7/c1-2-30-18-9-12(6-14(21(18)27)25(28)29)19-13(10-23)22(24)32-17-8-11(7-15(26)20(17)19)16-4-3-5-31-16/h3-6,9,11,19,27H,2,7-8,24H2,1H3

InChI Key

NZFANHAAMXWBCM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03035506

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

437.41

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.972

Distribution Coefficient, logD

2.793

Water Solubility, LogSw

-3.30

Polar Surface Area

123.679

Acid Dissociation Constant (pKa)

7.69

Base Dissociation Constant (pKb)

-0.51

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

27.30

References: we are preparing a list of scientific research reports with 8012-0112 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-0112?
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What is the minimum amount of 8012-0112 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-0112
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-0112
  • 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 8012-0112 available by request