8018-8162 Screening compound: 4-[6-bromo-3-nitro-2-(trichloromethyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5-dimethyl-1H-pyrazole

8018-8162 Screening compound: 4-[6-bromo-3-nitro-2-(trichloromethyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5-dimethyl-1H-pyrazole
8018-8162 Screening compound: 4-[6-bromo-3-nitro-2-(trichloromethyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5-dimethyl-1H-pyrazole alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-8162
4-[6-bromo-3-nitro-2-(trichloromethyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5-dimethyl-1H-pyrazole

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

8018-8162

Molecular Formula

C15H13BrCl3N3O3 (C15 H13 BrCl3 N3 O3)

Compound Name

4-[6-bromo-3-nitro-2-(trichloromethyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5-dimethyl-1H-pyrazole

IUPAC name

4-[(2S3S4R)-6-bromo-3-nitro-2-(trichloromethyl)-34-dihydro-2H-1-benzopyran-4-yl]-35-dimethyl-1H-pyrazole

SMILES

Cc1c([C@H]([C@H]2[N+]([O-])=O)c(cc(cc3)Br)c3O[C@H]2C(Cl)(Cl)Cl)c(C)n[nH]1

InChI

InChI=1S/C15H13BrCl3N3O3/c1-6-11(7(2)21-20-6)12-9-5-8(16)3-4-10(9)25-14(15(17,18)19)13(12)22(23)24/h3-5,12-14H,1-2H3,(H,20,21)/t12-,13+,14+/m1/s1

InChI Key

JRZVEZYANBADJF-RDBSUJKOSA-N

MDL Number (MFCD)

MFCD09062559

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

469.55

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.518

Distribution Coefficient, logD

4.135

Water Solubility, LogSw

-4.66

Polar Surface Area

63.439

Acid Dissociation Constant (pKa)

7.25

Base Dissociation Constant (pKb)

2.07

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

40.00

8018-8162 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 8018-8162 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8018-8162?
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What is the minimum amount of 8018-8162 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-8162
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-8162
  • 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 8018-8162 available by request