3661-0252 Screening compound: methyl 4-[(5-nitro[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazol-4-yl)amino]benzoate

3661-0252 Screening compound: methyl 4-[(5-nitro[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazol-4-yl)amino]benzoate
3661-0252 Screening compound: methyl 4-[(5-nitro[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazol-4-yl)amino]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3661-0252
methyl 4-[(5-nitro[1,2,5]oxadiazolo[3,4-e][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

3661-0252

Molecular Formula

C14H8N6O6 (C14 H8 N6 O6)

Compound Name

methyl 4-[(5-nitro[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazol-4-yl)amino]benzoate

IUPAC name

methyl 4-({8-nitro-411-dioxa-351012-tetraazatricyclo[7.3.0.0^{26}]dodeca-1(12)2579-pentaen-7-yl}amino)benzoate

SMILES

COC(c(cc1)ccc1Nc(c1nonc1c1nonc11)c1[N+]([O-])=O)=O

InChI

InChI=1S/C14H8N6O6/c1-24-14(21)6-2-4-7(5-3-6)15-11-9-8(16-25-17-9)10-12(19-26-18-10)13(11)20(22)23/h2-5,15H,1H3

InChI Key

WNGWXEBMRWLVMN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02643711

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

356.25

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

12

Partition Coefficient, logP

3.568

Distribution Coefficient, logD

3.568

Water Solubility, LogSw

-3.78

Polar Surface Area

135.429

Acid Dissociation Constant (pKa)

12.97

Base Dissociation Constant (pKb)

-5.64

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

7.14

3661-0252 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 3661-0252 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3661-0252?
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What is the minimum amount of 3661-0252 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3661-0252
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3661-0252
  • 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 3661-0252 available by request