5991-0014 Screening compound: cyclooctyl 4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

5991-0014 Screening compound: cyclooctyl 4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
5991-0014 Screening compound: cyclooctyl 4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5991-0014
cyclooctyl 4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-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

5991-0014

Molecular Formula

C20H25N3O6 (C20 H25 N3 O6)

Compound Name

cyclooctyl 4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

IUPAC name

cyclooctyl 4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-1234-tetrahydropyrimidine-5-carboxylate

SMILES

CC(NC(NC1c(cc2)cc([N+]([O-])=O)c2O)=O)=C1C(OC1CCCCCCC1)=O

InChI

InChI=1S/C20H25N3O6/c1-12-17(19(25)29-14-7-5-3-2-4-6-8-14)18(22-20(26)21-12)13-9-10-16(24)15(11-13)23(27)28/h9-11,14,18,24H,2-8H2,1H3,(H2,21,22,26)/t18-/m0/s1

InChI Key

PVZJCGCSLJJQKT-SFHVURJKSA-N

MDL Number (MFCD)

MFCD00630152

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

403.44

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.059

Distribution Coefficient, logD

3.497

Water Solubility, LogSw

-3.84

Polar Surface Area

105.735

Acid Dissociation Constant (pKa)

6.98

Base Dissociation Constant (pKb)

-4.17

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

5991-0014 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 5991-0014 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5991-0014?
Check Price and Availability of 5991-0014, 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 5991-0014 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5991-0014
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5991-0014
  • 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 5991-0014 available by request