D046-0058 Screening compound: benzyl 4-[4-(diethylamino)phenyl]-3,6-dihydroxy-6-methyl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate

D046-0058 Screening compound: benzyl 4-[4-(diethylamino)phenyl]-3,6-dihydroxy-6-methyl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate
D046-0058 Screening compound: benzyl 4-[4-(diethylamino)phenyl]-3,6-dihydroxy-6-methyl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound D046-0058
benzyl 4-[4-(diethylamino)phenyl]-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

D046-0058

Molecular Formula

C26H31N3O4 (C26 H31 N3 O4)

Compound Name

benzyl 4-[4-(diethylamino)phenyl]-3,6-dihydroxy-6-methyl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate

IUPAC name

benzyl 4-[4-(diethylamino)phenyl]-36-dihydroxy-6-methyl-4567-tetrahydro-1H-indazole-5-carboxylate

SMILES

CCN(CC)c1ccc(C(C(C(C)(C2)O)C(OCc3ccccc3)=O)c3c2[nH]nc3O)cc1

InChI

InChI=1S/C26H31N3O4/c1-4-29(5-2)19-13-11-18(12-14-19)21-22-20(27-28-24(22)30)15-26(3,32)23(21)25(31)33-16-17-9-7-6-8-10-17/h6-14,21,23,32H,4-5,15-16H2,1-3H3,(H2,27,28,30)

InChI Key

QCRWDEYAJVFLBJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14811454

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

449.55

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.854

Distribution Coefficient, logD

3.268

Water Solubility, LogSw

-3.95

Polar Surface Area

80.029

Acid Dissociation Constant (pKa)

6.94

Base Dissociation Constant (pKb)

9.15

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

38.50

D046-0058 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D046-0058 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D046-0058?
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What is the minimum amount of D046-0058 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D046-0058
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D046-0058
  • 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 D046-0058 available by request