3969-0946 Screening compound: 3-({4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy}methyl)benzoic acid

3969-0946 Screening compound: 3-({4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy}methyl)benzoic acid
3969-0946 Screening compound: 3-({4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy}methyl)benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 3969-0946
3-({4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy}methyl)benzoic acid

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

3969-0946

Molecular Formula

C22H20N2O7 (C22 H20 N2 O7)

Compound Name

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

IUPAC name

3-({4-[(13-dimethyl-246-trioxo-13-diazinan-5-ylidene)methyl]-2-methoxyphenoxy}methyl)benzoic acid

SMILES

CN(C(C(C(N1C)=O)=Cc(cc2)cc(OC)c2OCc2cc(C(O)=O)ccc2)=O)C1=O

InChI

InChI=1S/C22H20N2O7/c1-23-19(25)16(20(26)24(2)22(23)29)10-13-7-8-17(18(11-13)30-3)31-12-14-5-4-6-15(9-14)21(27)28/h4-11H,12H2,1-3H3,(H,27,28)

InChI Key

PTVVKLXGQNCQHR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02374086

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

424.41

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.767

Distribution Coefficient, logD

-0.130

Water Solubility, LogSw

-2.95

Polar Surface Area

88.478

Acid Dissociation Constant (pKa)

4.50

Base Dissociation Constant (pKb)

-7.25

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.20

References: we are preparing a list of scientific research reports with 3969-0946 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3969-0946?
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What is the minimum amount of 3969-0946 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3969-0946
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3969-0946
  • 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 3969-0946 available by request