D046-0032 Screening compound: prop-2-en-1-yl 4-(4-bromophenyl)-3,6-dihydroxy-6-methyl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate

D046-0032 Screening compound: prop-2-en-1-yl 4-(4-bromophenyl)-3,6-dihydroxy-6-methyl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate
D046-0032 Screening compound: prop-2-en-1-yl 4-(4-bromophenyl)-3,6-dihydroxy-6-methyl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound D046-0032
prop-2-en-1-yl 4-(4-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

D046-0032

Molecular Formula

C18H19BrN2O4 (C18 H19 BrN2 O4)

Compound Name

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

IUPAC name

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

SMILES

CC(Cc1c(C2c(cc3)ccc3Br)c(O)n[nH]1)(C2C(OCC=C)=O)O

InChI

InChI=1S/C18H19BrN2O4/c1-3-8-25-17(23)15-13(10-4-6-11(19)7-5-10)14-12(9-18(15,2)24)20-21-16(14)22/h3-7,13,15,24H,1,8-9H2,2H3,(H2,20,21,22)

InChI Key

BXCQJJDOQMTKPA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14811448

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

407.26

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

2.910

Distribution Coefficient, logD

2.325

Water Solubility, LogSw

-3.04

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

33.30

D046-0032 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with D046-0032 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D046-0032?
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What is the minimum amount of D046-0032 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D046-0032
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D046-0032
  • 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 D046-0032 available by request