1582-0002 Screening compound: butyl 4-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]benzoate

1582-0002 Screening compound: butyl 4-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]benzoate
1582-0002 Screening compound: butyl 4-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 1582-0002
butyl 4-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]benzoate

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

1582-0002

Molecular Formula

C17H15N5O7 (C17 H15 N5 O7)

Compound Name

butyl 4-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]benzoate

IUPAC name

butyl 4-[(57-dinitro-213-benzoxadiazol-4-yl)amino]benzoate

SMILES

CCCCOC(c(cc1)ccc1Nc(c1nonc1c([N+]([O-])=O)c1)c1[N+]([O-])=O)=O

InChI

InChI=1S/C17H15N5O7/c1-2-3-8-28-17(23)10-4-6-11(7-5-10)18-14-12(21(24)25)9-13(22(26)27)15-16(14)20-29-19-15/h4-7,9,18H,2-3,8H2,1H3

InChI Key

IPWKRIDYFOQZLL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00576685

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

401.34

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

12

Partition Coefficient, logP

4.839

Distribution Coefficient, logD

4.838

Water Solubility, LogSw

-4.74

Polar Surface Area

131.824

Acid Dissociation Constant (pKa)

11.20

Base Dissociation Constant (pKb)

-7.52

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.50

1582-0002 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 1582-0002 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1582-0002?
Check Price and Availability of 1582-0002, 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 1582-0002 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1582-0002
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1582-0002
  • 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 1582-0002 available by request