4489-3337 Screening compound: 2-(2-bromo-6-methoxy-4-{[(5Z)-2,4,6-trioxo-1-(prop-2-en-1-yl)-1,3-diazinan-5-ylidene]methyl}phenoxy)acetic acid

4489-3337 Screening compound: 2-(2-bromo-6-methoxy-4-{[(5Z)-2,4,6-trioxo-1-(prop-2-en-1-yl)-1,3-diazinan-5-ylidene]methyl}phenoxy)acetic acid
4489-3337 Screening compound: 2-(2-bromo-6-methoxy-4-{[(5Z)-2,4,6-trioxo-1-(prop-2-en-1-yl)-1,3-diazinan-5-ylidene]methyl}phenoxy)acetic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 4489-3337
2-(2-bromo-6-methoxy-4-{[(5Z)-2,4,6-trioxo-1-(prop-2-en-1-yl)-1,3-diazinan-5-ylidene]methyl}phenoxy)acetic 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

4489-3337

Molecular Formula

C17H15BrN2O7 (C17 H15 BrN2 O7)

Compound Name

2-(2-bromo-6-methoxy-4-{[(5Z)-2,4,6-trioxo-1-(prop-2-en-1-yl)-1,3-diazinan-5-ylidene]methyl}phenoxy)acetic acid

IUPAC name

2-(2-bromo-6-methoxy-4-{[(5Z)-246-trioxo-1-(prop-2-en-1-yl)-13-diazinan-5-ylidene]methyl}phenoxy)acetic acid

SMILES

COc1cc(/C=C(/C(NC(N2CC=C)=O)=O)\C2=O)cc(Br)c1OCC(O)=O

InChI

InChI=1S/C17H15BrN2O7/c1-3-4-20-16(24)10(15(23)19-17(20)25)5-9-6-11(18)14(12(7-9)26-2)27-8-13(21)22/h3,5-7H,1,4,8H2,2H3,(H,21,22)(H,19,23,25)

InChI Key

WTOGCOKBIJZSSF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03143402

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

439.22

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.763

Distribution Coefficient, logD

-2.474

Water Solubility, LogSw

-2.42

Polar Surface Area

97.939

Acid Dissociation Constant (pKa)

3.16

Base Dissociation Constant (pKb)

-7.11

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.60

References: we are preparing a list of scientific research reports with 4489-3337 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4489-3337
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4489-3337
  • 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 4489-3337 available by request