Y032-1613 Screening compound: methyl 3-{[(1,3-benzodioxol-5-ylmethyl)amino]carbonyl}-5-nitrobenzoate

Y032-1613 Screening compound: methyl 3-{[(1,3-benzodioxol-5-ylmethyl)amino]carbonyl}-5-nitrobenzoate
Y032-1613 Screening compound: methyl 3-{[(1,3-benzodioxol-5-ylmethyl)amino]carbonyl}-5-nitrobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound Y032-1613
methyl 3-{[(1,3-benzodioxol-5-ylmethyl)amino]carbonyl}-5-nitrobenzoate

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

Y032-1613

Molecular Formula

C17H14N2O7 (C17 H14 N2 O7)

Compound Name

methyl 3-{[(1,3-benzodioxol-5-ylmethyl)amino]carbonyl}-5-nitrobenzoate

IUPAC name

methyl 3-{[(2H-13-benzodioxol-5-yl)methyl]carbamoyl}-5-nitrobenzoate

SMILES

COC(c1cc(C(NCc(cc2)cc3c2OCO3)=O)cc([N+]([O-])=O)c1)=O

InChI

InChI=1S/C17H14N2O7/c1-24-17(21)12-5-11(6-13(7-12)19(22)23)16(20)18-8-10-2-3-14-15(4-10)26-9-25-14/h2-7H,8-9H2,1H3,(H,18,20)

InChI Key

WVNFQGQZNJWQDI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02862227

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

358.31

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.716

Distribution Coefficient, logD

2.716

Water Solubility, LogSw

-3.18

Polar Surface Area

96.323

Acid Dissociation Constant (pKa)

11.65

Base Dissociation Constant (pKb)

-5.20

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.65

Y032-1613 in Drug Discovery

Included in Screening Libraries

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

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with Y032-1613 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y032-1613?
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What is the minimum amount of Y032-1613 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y032-1613
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y032-1613
  • 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 Y032-1613 available by request