4077-0116 Screening compound: 4-(5-isopropyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-2-yl)phenyl methyl ether

4077-0116 Screening compound: 4-(5-isopropyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-2-yl)phenyl methyl ether
4077-0116 Screening compound: 4-(5-isopropyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-2-yl)phenyl methyl ether alternative view

Chemical Structure Depiction of ChemDiv screening compound 4077-0116
4-(5-isopropyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-2-yl)phenyl methyl ether

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

4077-0116

Molecular Formula

C20H22N2O2 (C20 H22 N2 O2)

Compound Name

4-(5-isopropyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-2-yl)phenyl methyl ether

IUPAC name

4-(4-methoxyphenyl)-7-(propan-2-yl)-8-oxa-56-diazatricyclo[7.4.0.0^{26}]trideca-1(9)41012-tetraene

SMILES

CC(C)C(N(C1C2)N=C2c(cc2)ccc2OC)Oc2c1cccc2

InChI

InChI=1S/C20H22N2O2/c1-13(2)20-22-18(16-6-4-5-7-19(16)24-20)12-17(21-22)14-8-10-15(23-3)11-9-14/h4-11,13,18,20H,12H2,1-3H3

InChI Key

PMCPFDDYQLLDOP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01542660

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

322.41

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.870

Distribution Coefficient, logD

4.870

Water Solubility, LogSw

-4.60

Polar Surface Area

29.861

Acid Dissociation Constant (pKa)

17.56

Base Dissociation Constant (pKb)

5.54

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

35.00

4077-0116 in Drug Discovery

Included in Screening Libraries

CNS BBB Library (22607 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with 4077-0116 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4077-0116?
Check Price and Availability of 4077-0116, 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 4077-0116 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4077-0116
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4077-0116
  • 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 4077-0116 available by request