Y032-3553 Screening compound: methyl 3-[(1,3-benzodioxol-5-ylamino)carbonyl]-5-nitrobenzoate

Y032-3553 Screening compound: methyl 3-[(1,3-benzodioxol-5-ylamino)carbonyl]-5-nitrobenzoate
Y032-3553 Screening compound: methyl 3-[(1,3-benzodioxol-5-ylamino)carbonyl]-5-nitrobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound Y032-3553
methyl 3-[(1,3-benzodioxol-5-ylamino)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

Y032-3553

Molecular Formula

C16H12N2O7 (C16 H12 N2 O7)

Compound Name

methyl 3-[(1,3-benzodioxol-5-ylamino)carbonyl]-5-nitrobenzoate

IUPAC name

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

SMILES

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

InChI

InChI=1S/C16H12N2O7/c1-23-16(20)10-4-9(5-12(6-10)18(21)22)15(19)17-11-2-3-13-14(7-11)25-8-24-13/h2-7H,8H2,1H3,(H,17,19)

InChI Key

UQCSPRGKATWWLV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04277974

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

344.28

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.970

Distribution Coefficient, logD

2.924

Water Solubility, LogSw

-3.52

Polar Surface Area

95.000

Acid Dissociation Constant (pKa)

8.35

Base Dissociation Constant (pKb)

-3.37

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.50

Y032-3553 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 Y032-3553 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y032-3553?
Check Price and Availability of Y032-3553, 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 Y032-3553 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y032-3553
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y032-3553
  • 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 Y032-3553 available by request