8017-3857 Screening compound: N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-N-(3-nitro-2-pyridyl)amine

8017-3857 Screening compound: N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-N-(3-nitro-2-pyridyl)amine
8017-3857 Screening compound: N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-N-(3-nitro-2-pyridyl)amine alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-3857
N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-N-(3-nitro-2-pyridyl)amine

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

8017-3857

Molecular Formula

C14H13N3O4 (C14 H13 N3 O4)

Compound Name

N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-N-(3-nitro-2-pyridyl)amine

IUPAC name

N-(22-dimethyl-2H-13-benzodioxol-5-yl)-3-nitropyridin-2-amine

SMILES

CC1(C)Oc(cc(cc2)Nc(nccc3)c3[N+]([O-])=O)c2O1

InChI

InChI=1S/C14H13N3O4/c1-14(2)20-11-6-5-9(8-12(11)21-14)16-13-10(17(18)19)4-3-7-15-13/h3-8H,1-2H3,(H,15,16)

InChI Key

CTCLFGMWEFMSHV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06016401

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

287.28

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.963

Distribution Coefficient, logD

2.963

Water Solubility, LogSw

-3.40

Polar Surface Area

65.818

Acid Dissociation Constant (pKa)

14.57

Base Dissociation Constant (pKb)

2.07

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.43

8017-3857 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 8017-3857 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-3857?
Check Price and Availability of 8017-3857, 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 8017-3857 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-3857
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-3857
  • 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 8017-3857 available by request