3175-0382 Screening compound: 2-{4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy}-5-nitrobenzonitrile

3175-0382 Screening compound: 2-{4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy}-5-nitrobenzonitrile
3175-0382 Screening compound: 2-{4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy}-5-nitrobenzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 3175-0382
2-{4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy}-5-nitrobenzonitrile

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

3175-0382

Molecular Formula

C21H16N4O7 (C21 H16 N4 O7)

Compound Name

2-{4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy}-5-nitrobenzonitrile

IUPAC name

2-{4-[(13-dimethyl-246-trioxo-13-diazinan-5-ylidene)methyl]-2-methoxyphenoxy}-5-nitrobenzonitrile

SMILES

CN(C(C(C(N1C)=O)=Cc(cc2)cc(OC)c2Oc(ccc([N+]([O-])=O)c2)c2C#N)=O)C1=O

InChI

InChI=1S/C21H16N4O7/c1-23-19(26)15(20(27)24(2)21(23)28)8-12-4-6-17(18(9-12)31-3)32-16-7-5-14(25(29)30)10-13(16)11-22/h4-10H,1-3H3

InChI Key

LHSYQCFNPGDLHW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01161071

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

436.38

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

2.753

Distribution Coefficient, logD

2.753

Water Solubility, LogSw

-3.41

Polar Surface Area

110.115

Acid Dissociation Constant (pKa)

32.75

Base Dissociation Constant (pKb)

-7.25

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

References: we are preparing a list of scientific research reports with 3175-0382 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3175-0382?
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What is the minimum amount of 3175-0382 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3175-0382
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3175-0382
  • 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 3175-0382 available by request