6216-0078 Screening compound: 4-{4-[butyl(methyl)amino]-3-nitrophenyl}-2-methyl-1,2-dihydrophthalazin-1-one

6216-0078 Screening compound: 4-{4-[butyl(methyl)amino]-3-nitrophenyl}-2-methyl-1,2-dihydrophthalazin-1-one
6216-0078 Screening compound: 4-{4-[butyl(methyl)amino]-3-nitrophenyl}-2-methyl-1,2-dihydrophthalazin-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 6216-0078
4-{4-[butyl(methyl)amino]-3-nitrophenyl}-2-methyl-1,2-dihydrophthalazin-1-one

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

6216-0078

Molecular Formula

C20H22N4O3 (C20 H22 N4 O3)

Compound Name

4-{4-[butyl(methyl)amino]-3-nitrophenyl}-2-methyl-1,2-dihydrophthalazin-1-one

IUPAC name

4-{4-[butyl(methyl)amino]-3-nitrophenyl}-2-methyl-12-dihydrophthalazin-1-one

SMILES

CCCCN(C)c(ccc(C(c1c2cccc1)=NN(C)C2=O)c1)c1[N+]([O-])=O

InChI

InChI=1S/C20H22N4O3/c1-4-5-12-22(2)17-11-10-14(13-18(17)24(26)27)19-15-8-6-7-9-16(15)20(25)23(3)21-19/h6-11,13H,4-5,12H2,1-3H3

InChI Key

DJFCNNRBWKRWFA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04026249

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

366.42

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.365

Distribution Coefficient, logD

3.365

Water Solubility, LogSw

-3.83

Polar Surface Area

63.130

Acid Dissociation Constant (pKa)

26.84

Base Dissociation Constant (pKb)

3.01

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.00

6216-0078 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 6216-0078 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6216-0078?
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What is the minimum amount of 6216-0078 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6216-0078
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6216-0078
  • 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 6216-0078 available by request