5991-0129 Screening compound: 3,5-dimethyl 2-(2-methoxy-2-oxoethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

5991-0129 Screening compound: 3,5-dimethyl 2-(2-methoxy-2-oxoethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
5991-0129 Screening compound: 3,5-dimethyl 2-(2-methoxy-2-oxoethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5991-0129
3,5-dimethyl 2-(2-methoxy-2-oxoethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

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

5991-0129

Molecular Formula

C19H20N2O8 (C19 H20 N2 O8)

Compound Name

3,5-dimethyl 2-(2-methoxy-2-oxoethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

IUPAC name

35-dimethyl 2-(2-methoxy-2-oxoethyl)-6-methyl-4-(3-nitrophenyl)-14-dihydropyridine-35-dicarboxylate

SMILES

CC(NC(CC(OC)=O)=C(C1c2cccc([N+]([O-])=O)c2)C(OC)=O)=C1C(OC)=O

InChI

InChI=1S/C19H20N2O8/c1-10-15(18(23)28-3)16(11-6-5-7-12(8-11)21(25)26)17(19(24)29-4)13(20-10)9-14(22)27-2/h5-8,16,20H,9H2,1-4H3/t16-/m0/s1

InChI Key

NAQXGRLNPLSGNV-INIZCTEOSA-N

MDL Number (MFCD)

MFCD01823965

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

404.38

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.214

Distribution Coefficient, logD

-2.327

Water Solubility, LogSw

-2.90

Polar Surface Area

107.269

Acid Dissociation Constant (pKa)

2.86

Base Dissociation Constant (pKb)

-3.05

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.60

References: we are preparing a list of scientific research reports with 5991-0129 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5991-0129?
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What is the minimum amount of 5991-0129 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5991-0129
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5991-0129
  • 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 5991-0129 available by request