3448-4039 Screening compound: 4-(2-amino-3-cyano-5-oxo-5,6,7,8-tetrahydro-4H-chromen-4-yl)phenyl morpholine-4-carboxylate

3448-4039 Screening compound: 4-(2-amino-3-cyano-5-oxo-5,6,7,8-tetrahydro-4H-chromen-4-yl)phenyl morpholine-4-carboxylate
3448-4039 Screening compound: 4-(2-amino-3-cyano-5-oxo-5,6,7,8-tetrahydro-4H-chromen-4-yl)phenyl morpholine-4-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3448-4039
4-(2-amino-3-cyano-5-oxo-5,6,7,8-tetrahydro-4H-chromen-4-yl)phenyl morpholine-4-carboxylate

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

3448-4039

Molecular Formula

C21H21N3O5 (C21 H21 N3 O5)

Compound Name

4-(2-amino-3-cyano-5-oxo-5,6,7,8-tetrahydro-4H-chromen-4-yl)phenyl morpholine-4-carboxylate

IUPAC name

4-(2-amino-3-cyano-5-oxo-5678-tetrahydro-4H-chromen-4-yl)phenyl morpholine-4-carboxylate

SMILES

NC(OC(CCC1)=C(C2c(cc3)ccc3OC(N3CCOCC3)=O)C1=O)=C2C#N

InChI

InChI=1S/C21H21N3O5/c22-12-15-18(19-16(25)2-1-3-17(19)29-20(15)23)13-4-6-14(7-5-13)28-21(26)24-8-10-27-11-9-24/h4-7,18H,1-3,8-11,23H2/t18-/m1/s1

InChI Key

LIPMDAUOVWKPHU-GOSISDBHSA-N

MDL Number (MFCD)

MFCD02642616

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

395.41

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.406

Distribution Coefficient, logD

1.406

Water Solubility, LogSw

-1.93

Polar Surface Area

90.107

Acid Dissociation Constant (pKa)

14.37

Base Dissociation Constant (pKb)

-0.48

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.10

3448-4039 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 3448-4039 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3448-4039?
Check Price and Availability of 3448-4039, 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 3448-4039 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3448-4039
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3448-4039
  • 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 3448-4039 available by request