E545-0612 Screening compound: 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-3,4-dihydro[1]benzofuro[3,2-d]pyrimidin-1(2H)-yl]-N~1~-(3,4-dimethoxyphenyl)acetamide

E545-0612 Screening compound: 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-3,4-dihydro[1]benzofuro[3,2-d]pyrimidin-1(2H)-yl]-N~1~-(3,4-dimethoxyphenyl)acetamide
E545-0612 Screening compound: 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-3,4-dihydro[1]benzofuro[3,2-d]pyrimidin-1(2H)-yl]-N~1~-(3,4-dimethoxyphenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E545-0612
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-3,4-dihydro[1]benzofuro[3,2-d]pyrimidin-1(2H)-yl]-N~1~-(3,4-dimethoxyphenyl)acetamide

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

E545-0612

Molecular Formula

C28H23N3O8 (C28 H23 N3 O8)

Compound Name

2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-3,4-dihydro[1]benzofuro[3,2-d]pyrimidin-1(2H)-yl]-N~1~-(3,4-dimethoxyphenyl)acetamide

IUPAC name

2-{5-[(2H-13-benzodioxol-5-yl)methyl]-46-dioxo-8-oxa-35-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)1012-tetraen-3-yl}-N-(34-dimethoxyphenyl)acetamide

SMILES

COc(ccc(NC(CN(c1c(C(N2Cc(cc3)cc4c3OCO4)=O)oc3c1cccc3)C2=O)=O)c1)c1OC

InChI

InChI=1S/C28H23N3O8/c1-35-20-10-8-17(12-22(20)36-2)29-24(32)14-30-25-18-5-3-4-6-19(18)39-26(25)27(33)31(28(30)34)13-16-7-9-21-23(11-16)38-15-37-21/h3-12H,13-15H2,1-2H3,(H,29,32)

InChI Key

HQLUZMLWFGWAHE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD08568966

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

529.51

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

4.311

Distribution Coefficient, logD

4.311

Water Solubility, LogSw

-4.42

Polar Surface Area

96.097

Acid Dissociation Constant (pKa)

11.54

Base Dissociation Constant (pKb)

4.23

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.90

References: we are preparing a list of scientific research reports with E545-0612 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E545-0612?
Check Price and Availability of E545-0612, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of E545-0612 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E545-0612
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E545-0612
  • 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 E545-0612 available by request