8001-9307 Screening compound: 2-(1,3-benzodioxol-5-yl)-4,4-diethyl-1,4-dihydro-2H-3,1-benzoxazine

8001-9307 Screening compound: 2-(1,3-benzodioxol-5-yl)-4,4-diethyl-1,4-dihydro-2H-3,1-benzoxazine
8001-9307 Screening compound: 2-(1,3-benzodioxol-5-yl)-4,4-diethyl-1,4-dihydro-2H-3,1-benzoxazine alternative view

Chemical Structure Depiction of ChemDiv screening compound 8001-9307
2-(1,3-benzodioxol-5-yl)-4,4-diethyl-1,4-dihydro-2H-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

8001-9307

Molecular Formula

C19H21NO3 (C19 H21 NO3)

Compound Name

2-(1,3-benzodioxol-5-yl)-4,4-diethyl-1,4-dihydro-2H-3,1-benzoxazine

IUPAC name

2-(2H-13-benzodioxol-5-yl)-44-diethyl-24-dihydro-1H-31-benzoxazine

SMILES

CCC1(CC)OC(c(cc2)cc3c2OCO3)Nc2c1cccc2

InChI

InChI=1S/C19H21NO3/c1-3-19(4-2)14-7-5-6-8-15(14)20-18(23-19)13-9-10-16-17(11-13)22-12-21-16/h5-11,18,20H,3-4,12H2,1-2H3/t18-/m0/s1

InChI Key

XGGAVEYTHPMTQM-SFHVURJKSA-N

MDL Number (MFCD)

MFCD00541937

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

311.38

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.725

Distribution Coefficient, logD

4.725

Water Solubility, LogSw

-4.53

Polar Surface Area

37.405

Acid Dissociation Constant (pKa)

20.12

Base Dissociation Constant (pKb)

4.08

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.84

8001-9307 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 8001-9307 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8001-9307?
Check Price and Availability of 8001-9307, 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 8001-9307 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8001-9307
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8001-9307
  • 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 8001-9307 available by request