5991-0039 Screening compound: 2-amino-4-[4-(dimethylamino)phenyl]-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile

5991-0039 Screening compound: 2-amino-4-[4-(dimethylamino)phenyl]-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
5991-0039 Screening compound: 2-amino-4-[4-(dimethylamino)phenyl]-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 5991-0039
2-amino-4-[4-(dimethylamino)phenyl]-7,7-dimethyl-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

5991-0039

Molecular Formula

C20H23N3O2 (C20 H23 N3 O2)

Compound Name

2-amino-4-[4-(dimethylamino)phenyl]-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile

IUPAC name

2-amino-4-[4-(dimethylamino)phenyl]-77-dimethyl-5-oxo-5678-tetrahydro-4H-chromene-3-carbonitrile

SMILES

CC(C)(C1)CC(OC(N)=C(C2c(cc3)ccc3N(C)C)C#N)=C2C1=O

InChI

InChI=1S/C20H23N3O2/c1-20(2)9-15(24)18-16(10-20)25-19(22)14(11-21)17(18)12-5-7-13(8-6-12)23(3)4/h5-8,17H,9-10,22H2,1-4H3/t17-/m1/s1

InChI Key

MLLUSIIFNJZKHG-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD00378133

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

337.42

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.452

Distribution Coefficient, logD

2.444

Water Solubility, LogSw

-2.82

Polar Surface Area

62.407

Acid Dissociation Constant (pKa)

14.37

Base Dissociation Constant (pKb)

8.90

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.00

References: we are preparing a list of scientific research reports with 5991-0039 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5991-0039?
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What is the minimum amount of 5991-0039 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5991-0039
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5991-0039
  • 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 5991-0039 available by request