D048-0196 Screening compound: 2-(4-chloro-3-nitrobenzoyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

D048-0196 Screening compound: 2-(4-chloro-3-nitrobenzoyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
D048-0196 Screening compound: 2-(4-chloro-3-nitrobenzoyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline alternative view

Chemical Structure Depiction of ChemDiv screening compound D048-0196
2-(4-chloro-3-nitrobenzoyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

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

D048-0196

Molecular Formula

C18H17ClN2O5 (C18 H17 ClN2 O5)

Compound Name

2-(4-chloro-3-nitrobenzoyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

IUPAC name

2-(4-chloro-3-nitrobenzoyl)-67-dimethoxy-1234-tetrahydroisoquinoline

SMILES

COc1cc(CCN(C2)C(c(cc3)cc([N+]([O-])=O)c3Cl)=O)c2cc1OC

InChI

InChI=1S/C18H17ClN2O5/c1-25-16-8-11-5-6-20(10-13(11)9-17(16)26-2)18(22)12-3-4-14(19)15(7-12)21(23)24/h3-4,7-9H,5-6,10H2,1-2H3

InChI Key

NQLAVWOFZXRNAT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06612218

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

376.8

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.686

Distribution Coefficient, logD

2.686

Water Solubility, LogSw

-3.52

Polar Surface Area

64.890

Acid Dissociation Constant (pKa)

25.26

Base Dissociation Constant (pKb)

-5.45

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.80

D048-0196 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with D048-0196 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D048-0196?
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What is the minimum amount of D048-0196 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D048-0196
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D048-0196
  • 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 D048-0196 available by request