D046-0056 Screening compound: benzyl 4-(3-bromophenyl)-3,6-dihydroxy-6-methyl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate

D046-0056 Screening compound: benzyl 4-(3-bromophenyl)-3,6-dihydroxy-6-methyl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate
D046-0056 Screening compound: benzyl 4-(3-bromophenyl)-3,6-dihydroxy-6-methyl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound D046-0056
benzyl 4-(3-bromophenyl)-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

D046-0056

Molecular Formula

C22H21BrN2O4 (C22 H21 BrN2 O4)

Compound Name

benzyl 4-(3-bromophenyl)-3,6-dihydroxy-6-methyl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate

IUPAC name

benzyl 4-(3-bromophenyl)-36-dihydroxy-6-methyl-4567-tetrahydro-1H-indazole-5-carboxylate

SMILES

CC(Cc1c(C2c3cccc(Br)c3)c(O)n[nH]1)(C2C(OCc1ccccc1)=O)O

InChI

InChI=1S/C22H21BrN2O4/c1-22(28)11-16-18(20(26)25-24-16)17(14-8-5-9-15(23)10-14)19(22)21(27)29-12-13-6-3-2-4-7-13/h2-10,17,19,28H,11-12H2,1H3,(H2,24,25,26)

InChI Key

JWZJPNDOTGAJSM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14811452

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

457.32

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.895

Distribution Coefficient, logD

3.309

Water Solubility, LogSw

-4.01

Polar Surface Area

77.293

Acid Dissociation Constant (pKa)

6.94

Base Dissociation Constant (pKb)

-1.67

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

27.30

References: we are preparing a list of scientific research reports with D046-0056 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D046-0056?
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What is the minimum amount of D046-0056 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D046-0056
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D046-0056
  • 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 D046-0056 available by request