C301-8076 Screening compound: methyl 3-{[4-(cyclohexylamino)-2-oxo-2H-chromen-3-yl]carbamoyl}-5-nitrobenzoate

C301-8076 Screening compound: methyl 3-{[4-(cyclohexylamino)-2-oxo-2H-chromen-3-yl]carbamoyl}-5-nitrobenzoate
C301-8076 Screening compound: methyl 3-{[4-(cyclohexylamino)-2-oxo-2H-chromen-3-yl]carbamoyl}-5-nitrobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C301-8076
methyl 3-{[4-(cyclohexylamino)-2-oxo-2H-chromen-3-yl]carbamoyl}-5-nitrobenzoate

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

C301-8076

Molecular Formula

C24H23N3O7 (C24 H23 N3 O7)

Compound Name

methyl 3-{[4-(cyclohexylamino)-2-oxo-2H-chromen-3-yl]carbamoyl}-5-nitrobenzoate

IUPAC name

methyl 3-{[4-(cyclohexylamino)-2-oxo-2H-chromen-3-yl]carbamoyl}-5-nitrobenzoate

SMILES

COC(c1cc(C(NC(C(Oc2c3cccc2)=O)=C3NC2CCCCC2)=O)cc([N+]([O-])=O)c1)=O

InChI

InChI=1S/C24H23N3O7/c1-33-23(29)15-11-14(12-17(13-15)27(31)32)22(28)26-21-20(25-16-7-3-2-4-8-16)18-9-5-6-10-19(18)34-24(21)30/h5-6,9-13,16,25H,2-4,7-8H2,1H3,(H,26,28)

InChI Key

CUYLVRBDENGPQB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14745232

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

465.46

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.076

Distribution Coefficient, logD

2.193

Water Solubility, LogSw

-4.48

Polar Surface Area

109.165

Acid Dissociation Constant (pKa)

5.52

Base Dissociation Constant (pKb)

1.15

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.20

C301-8076 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C301-8076 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C301-8076?
Check Price and Availability of C301-8076, 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 C301-8076 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C301-8076
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C301-8076
  • 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 C301-8076 available by request