8013-4381 Screening compound: N~1~-(1-adamantylmethyl)-4-methyl-3-nitrobenzamide

8013-4381 Screening compound: N~1~-(1-adamantylmethyl)-4-methyl-3-nitrobenzamide
8013-4381 Screening compound: N~1~-(1-adamantylmethyl)-4-methyl-3-nitrobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-4381
N~1~-(1-adamantylmethyl)-4-methyl-3-nitrobenzamide

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

8013-4381

Molecular Formula

C19H24N2O3 (C19 H24 N2 O3)

Compound Name

N~1~-(1-adamantylmethyl)-4-methyl-3-nitrobenzamide

IUPAC name

N-[(adamantan-1-yl)methyl]-4-methyl-3-nitrobenzamide

SMILES

Cc(ccc(C(NCC1(CC(C2)C3)CC3CC2C1)=O)c1)c1[N+]([O-])=O

InChI

InChI=1S/C19H24N2O3/c1-12-2-3-16(7-17(12)21(23)24)18(22)20-11-19-8-13-4-14(9-19)6-15(5-13)10-19/h2-3,7,13-15H,4-6,8-11H2,1H3,(H,20,22)

InChI Key

ZIKZKQXTKQGECO-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

328.41

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.830

Distribution Coefficient, logD

4.830

Water Solubility, LogSw

-4.70

Polar Surface Area

57.766

Acid Dissociation Constant (pKa)

11.79

Base Dissociation Constant (pKb)

-3.69

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

63.16

8013-4381 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 8013-4381 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-4381?
Check Price and Availability of 8013-4381, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 8013-4381 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-4381
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-4381
  • 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 8013-4381 available by request