8012-4808 Screening compound: 4,4-diethyl-2-(2,4,6-trinitrophenyl)-2,4-dihydro-1H-3,1-benzoxazine

8012-4808 Screening compound: 4,4-diethyl-2-(2,4,6-trinitrophenyl)-2,4-dihydro-1H-3,1-benzoxazine
8012-4808 Screening compound: 4,4-diethyl-2-(2,4,6-trinitrophenyl)-2,4-dihydro-1H-3,1-benzoxazine alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-4808
4,4-diethyl-2-(2,4,6-trinitrophenyl)-2,4-dihydro-1H-3,1-benzoxazine

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

8012-4808

Molecular Formula

C18H18N4O7 (C18 H18 N4 O7)

Compound Name

4,4-diethyl-2-(2,4,6-trinitrophenyl)-2,4-dihydro-1H-3,1-benzoxazine

IUPAC name

44-diethyl-2-(246-trinitrophenyl)-24-dihydro-1H-31-benzoxazine

SMILES

CCC1(CC)OC(c(c([N+]([O-])=O)cc([N+]([O-])=O)c2)c2[N+]([O-])=O)Nc2c1cccc2

InChI

InChI=1S/C18H18N4O7/c1-3-18(4-2)12-7-5-6-8-13(12)19-17(29-18)16-14(21(25)26)9-11(20(23)24)10-15(16)22(27)28/h5-10,17,19H,3-4H2,1-2H3/t17-/m0/s1

InChI Key

NUBQYGLCQYFNJN-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD03017821

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

402.36

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

4.514

Distribution Coefficient, logD

4.514

Water Solubility, LogSw

-4.41

Polar Surface Area

119.832

Acid Dissociation Constant (pKa)

16.80

Base Dissociation Constant (pKb)

1.52

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

References: we are preparing a list of scientific research reports with 8012-4808 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-4808?
Check Price and Availability of 8012-4808, 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 8012-4808 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-4808
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-4808
  • 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 8012-4808 available by request