D046-0037 Screening compound: prop-2-en-1-yl 4-(4-tert-butylphenyl)-3,6-dihydroxy-6-methyl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate

D046-0037 Screening compound: prop-2-en-1-yl 4-(4-tert-butylphenyl)-3,6-dihydroxy-6-methyl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate
D046-0037 Screening compound: prop-2-en-1-yl 4-(4-tert-butylphenyl)-3,6-dihydroxy-6-methyl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound D046-0037
prop-2-en-1-yl 4-(4-tert-butylphenyl)-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

D046-0037

Molecular Formula

C22H28N2O4 (C22 H28 N2 O4)

Compound Name

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

IUPAC name

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

SMILES

CC(C)(C)c1ccc(C(C(C(C)(C2)O)C(OCC=C)=O)c3c2[nH]nc3O)cc1

InChI

InChI=1S/C22H28N2O4/c1-6-11-28-20(26)18-16(13-7-9-14(10-8-13)21(2,3)4)17-15(12-22(18,5)27)23-24-19(17)25/h6-10,16,18,27H,1,11-12H2,2-5H3,(H2,23,24,25)

InChI Key

RXEFEKFVTCJSBE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07394186

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

384.48

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.871

Distribution Coefficient, logD

3.285

Water Solubility, LogSw

-3.97

Polar Surface Area

77.483

Acid Dissociation Constant (pKa)

6.94

Base Dissociation Constant (pKb)

-1.67

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

45.50

References: we are preparing a list of scientific research reports with D046-0037 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D046-0037?
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What is the minimum amount of D046-0037 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D046-0037
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D046-0037
  • 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 D046-0037 available by request