0665-0114 Screening compound: butyl 6-nitro-2-oxo-2,3-dihydro-1,3-benzoxazole-3-carboxylate

0665-0114 Screening compound: butyl 6-nitro-2-oxo-2,3-dihydro-1,3-benzoxazole-3-carboxylate
0665-0114 Screening compound: butyl 6-nitro-2-oxo-2,3-dihydro-1,3-benzoxazole-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 0665-0114
butyl 6-nitro-2-oxo-2,3-dihydro-1,3-benzoxazole-3-carboxylate

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

0665-0114

Molecular Formula

C12H12N2O6 (C12 H12 N2 O6)

Compound Name

butyl 6-nitro-2-oxo-2,3-dihydro-1,3-benzoxazole-3-carboxylate

IUPAC name

butyl 6-nitro-2-oxo-23-dihydro-13-benzoxazole-3-carboxylate

SMILES

CCCCOC(N(c(ccc([N+]([O-])=O)c1)c1O1)C1=O)=O

InChI

InChI=1S/C12H12N2O6/c1-2-3-6-19-11(15)13-9-5-4-8(14(17)18)7-10(9)20-12(13)16/h4-5,7H,2-3,6H2,1H3

InChI Key

OWQNRMFXLXPSRS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00843098

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

280.24

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.685

Distribution Coefficient, logD

2.685

Water Solubility, LogSw

-3.03

Polar Surface Area

75.651

Acid Dissociation Constant (pKa)

28.32

Base Dissociation Constant (pKb)

-6.16

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

0665-0114 in Drug Discovery

Included in Screening Libraries

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

Frequent Hitters Library (7624 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 0665-0114 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0665-0114?
Check Price and Availability of 0665-0114, 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 0665-0114 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0665-0114
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0665-0114
  • 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 0665-0114 available by request