4199-0003 Screening compound: 4-amino-7,7-dimethyl-2-(4-nitrophenyl)-5-oxo-5,6,7,8-tetrahydro-2H-chromene-3-carbonitrile

4199-0003 Screening compound: 4-amino-7,7-dimethyl-2-(4-nitrophenyl)-5-oxo-5,6,7,8-tetrahydro-2H-chromene-3-carbonitrile
4199-0003 Screening compound: 4-amino-7,7-dimethyl-2-(4-nitrophenyl)-5-oxo-5,6,7,8-tetrahydro-2H-chromene-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 4199-0003
4-amino-7,7-dimethyl-2-(4-nitrophenyl)-5-oxo-5,6,7,8-tetrahydro-2H-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

4199-0003

Molecular Formula

C18H17N3O4 (C18 H17 N3 O4)

Compound Name

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

IUPAC name

4-amino-77-dimethyl-2-(4-nitrophenyl)-5-oxo-5678-tetrahydro-2H-chromene-3-carbonitrile

SMILES

CC(C)(CC1=O)CC(OC2c(cc3)ccc3[N+]([O-])=O)=C1C(N)=C2C#N

InChI

InChI=1S/C18H17N3O4/c1-18(2)7-13(22)15-14(8-18)25-17(12(9-19)16(15)20)10-3-5-11(6-4-10)21(23)24/h3-6,17H,7-8,20H2,1-2H3/t17-/m0/s1

InChI Key

WUBUUSIWVBRWER-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD02943105

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

339.35

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.395

Distribution Coefficient, logD

2.395

Water Solubility, LogSw

-2.60

Polar Surface Area

92.423

Acid Dissociation Constant (pKa)

10.86

Base Dissociation Constant (pKb)

2.89

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

4199-0003 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4199-0003 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4199-0003?
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What is the minimum amount of 4199-0003 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4199-0003
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4199-0003
  • 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 4199-0003 available by request