4640-0140 Screening compound: [(3,4-dihydro-1H-2-benzopyran-1-yl)methyl][(4-nitrophenyl)methyl]amine

4640-0140 Screening compound: [(3,4-dihydro-1H-2-benzopyran-1-yl)methyl][(4-nitrophenyl)methyl]amine
4640-0140 Screening compound: [(3,4-dihydro-1H-2-benzopyran-1-yl)methyl][(4-nitrophenyl)methyl]amine alternative view

Chemical Structure Depiction of ChemDiv screening compound 4640-0140
[(3,4-dihydro-1H-2-benzopyran-1-yl)methyl][(4-nitrophenyl)methyl]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

4640-0140

Molecular Formula

C17H18N2O3 (C17 H18 N2 O3)

Compound Name

[(3,4-dihydro-1H-2-benzopyran-1-yl)methyl][(4-nitrophenyl)methyl]amine

IUPAC name

[(34-dihydro-1H-2-benzopyran-1-yl)methyl][(4-nitrophenyl)methyl]amine

SMILES

[O-][N+](c1ccc(CNCC2OCCc3c2cccc3)cc1)=O

InChI

InChI=1S/C17H18N2O3/c20-19(21)15-7-5-13(6-8-15)11-18-12-17-16-4-2-1-3-14(16)9-10-22-17/h1-8,17-18H,9-12H2/t17-/m0/s1

InChI Key

LIGQYMVGSQCZIQ-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD00698695

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

298.34

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

3.136

Distribution Coefficient, logD

2.912

Water Solubility, LogSw

-3.26

Polar Surface Area

54.018

Acid Dissociation Constant (pKa)

24.07

Base Dissociation Constant (pKb)

7.23

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

29.40

4640-0140 in Drug Discovery

Included in Screening Libraries

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 4640-0140 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4640-0140?
Check Price and Availability of 4640-0140, 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 4640-0140 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4640-0140
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4640-0140
  • 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 4640-0140 available by request