C109-0081 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-(4-ethoxyphenyl)-4-hydroxy-2-oxo-1,2,3,4-tetrahydroquinazoline-4-carboxamide

C109-0081 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-(4-ethoxyphenyl)-4-hydroxy-2-oxo-1,2,3,4-tetrahydroquinazoline-4-carboxamide
C109-0081 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-(4-ethoxyphenyl)-4-hydroxy-2-oxo-1,2,3,4-tetrahydroquinazoline-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C109-0081
N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-(4-ethoxyphenyl)-4-hydroxy-2-oxo-1,2,3,4-tetrahydroquinazoline-4-carboxamide

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

C109-0081

Molecular Formula

C25H23N3O6 (C25 H23 N3 O6)

Compound Name

N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-(4-ethoxyphenyl)-4-hydroxy-2-oxo-1,2,3,4-tetrahydroquinazoline-4-carboxamide

IUPAC name

N-[(2H-13-benzodioxol-5-yl)methyl]-3-(4-ethoxyphenyl)-4-hydroxy-2-oxo-1234-tetrahydroquinazoline-4-carboxamide

SMILES

CCOc(cc1)ccc1N(C(C(NCc(cc1)cc2c1OCO2)=O)(c(cccc1)c1N1)O)C1=O

InChI

InChI=1S/C25H23N3O6/c1-2-32-18-10-8-17(9-11-18)28-24(30)27-20-6-4-3-5-19(20)25(28,31)23(29)26-14-16-7-12-21-22(13-16)34-15-33-21/h3-13,31H,2,14-15H2,1H3,(H,26,29)(H,27,30)/t25-/m1/s1

InChI Key

CEQJHDRHJRWKRT-RUZDIDTESA-N

MDL Number (MFCD)

MFCD14720036

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

461.47

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.543

Distribution Coefficient, logD

3.543

Water Solubility, LogSw

-3.68

Polar Surface Area

91.344

Acid Dissociation Constant (pKa)

14.06

Base Dissociation Constant (pKb)

3.69

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.00

C109-0081 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with C109-0081 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C109-0081?
Check Price and Availability of C109-0081, 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 C109-0081 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C109-0081
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C109-0081
  • 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 C109-0081 available by request