6216-0076 Screening compound: 2-methyl-4-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-1,2-dihydrophthalazin-1-one

6216-0076 Screening compound: 2-methyl-4-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-1,2-dihydrophthalazin-1-one
6216-0076 Screening compound: 2-methyl-4-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-1,2-dihydrophthalazin-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 6216-0076
2-methyl-4-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-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

6216-0076

Molecular Formula

C21H22N4O3 (C21 H22 N4 O3)

Compound Name

2-methyl-4-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-1,2-dihydrophthalazin-1-one

IUPAC name

2-methyl-4-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-12-dihydrophthalazin-1-one

SMILES

CC(CC1)CCN1c(ccc(C(c1c2cccc1)=NN(C)C2=O)c1)c1[N+]([O-])=O

InChI

InChI=1S/C21H22N4O3/c1-14-9-11-24(12-10-14)18-8-7-15(13-19(18)25(27)28)20-16-5-3-4-6-17(16)21(26)23(2)22-20/h3-8,13-14H,9-12H2,1-2H3

InChI Key

GFNLYQHGXVIGSV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04029004

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

378.43

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.715

Distribution Coefficient, logD

3.715

Water Solubility, LogSw

-4.02

Polar Surface Area

63.378

Acid Dissociation Constant (pKa)

25.52

Base Dissociation Constant (pKb)

3.01

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

6216-0076 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 6216-0076 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6216-0076?
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What is the minimum amount of 6216-0076 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6216-0076
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6216-0076
  • 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 6216-0076 available by request