D046-0039 Screening compound: prop-2-en-1-yl 4-(3,4-dimethoxyphenyl)-3,6-dihydroxy-6-methyl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate

D046-0039 Screening compound: prop-2-en-1-yl 4-(3,4-dimethoxyphenyl)-3,6-dihydroxy-6-methyl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate
D046-0039 Screening compound: prop-2-en-1-yl 4-(3,4-dimethoxyphenyl)-3,6-dihydroxy-6-methyl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound D046-0039
prop-2-en-1-yl 4-(3,4-dimethoxyphenyl)-3,6-dihydroxy-6-methyl-4,5,6,7-tetrahydro-1H-indazole-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

D046-0039

Molecular Formula

C20H24N2O6 (C20 H24 N2 O6)

Compound Name

prop-2-en-1-yl 4-(3,4-dimethoxyphenyl)-3,6-dihydroxy-6-methyl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate

IUPAC name

prop-2-en-1-yl 4-(34-dimethoxyphenyl)-36-dihydroxy-6-methyl-4567-tetrahydro-1H-indazole-5-carboxylate

SMILES

CC(Cc1c(C2c(cc3)cc(OC)c3OC)c(O)n[nH]1)(C2C(OCC=C)=O)O

InChI

InChI=1S/C20H24N2O6/c1-5-8-28-19(24)17-15(11-6-7-13(26-3)14(9-11)27-4)16-12(10-20(17,2)25)21-22-18(16)23/h5-7,9,15,17,25H,1,8,10H2,2-4H3,(H2,21,22,23)

InChI Key

NELMRGRKUOASIK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07394187

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

388.42

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.745

Distribution Coefficient, logD

1.159

Water Solubility, LogSw

-2.03

Polar Surface Area

92.744

Acid Dissociation Constant (pKa)

6.94

Base Dissociation Constant (pKb)

-1.67

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

40.00

D046-0039 in Drug Discovery

Included in Screening Libraries

Immunological Library (6760 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with D046-0039 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D046-0039?
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What is the minimum amount of D046-0039 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D046-0039
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D046-0039
  • 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 D046-0039 available by request