1852-0413 Screening compound: 2-amino-4-(3-bromophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile

1852-0413 Screening compound: 2-amino-4-(3-bromophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
1852-0413 Screening compound: 2-amino-4-(3-bromophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 1852-0413
2-amino-4-(3-bromophenyl)-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

1852-0413

Molecular Formula

C18H17BrN2O2 (C18 H17 BrN2 O2)

Compound Name

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

IUPAC name

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

SMILES

CC(C)(C1)CC(OC(N)=C(C2c3cccc(Br)c3)C#N)=C2C1=O

InChI

InChI=1S/C18H17BrN2O2/c1-18(2)7-13(22)16-14(8-18)23-17(21)12(9-20)15(16)10-4-3-5-11(19)6-10/h3-6,15H,7-8,21H2,1-2H3/t15-/m1/s1

InChI Key

IATUWHXKLLWPJN-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD00543693

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

373.25

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.200

Distribution Coefficient, logD

3.200

Water Solubility, LogSw

-3.46

Polar Surface Area

59.602

Acid Dissociation Constant (pKa)

14.37

Base Dissociation Constant (pKb)

-0.65

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

References: we are preparing a list of scientific research reports with 1852-0413 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1852-0413?
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What is the minimum amount of 1852-0413 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1852-0413
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1852-0413
  • 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 1852-0413 available by request