3168-0195 Screening compound: 4-{5-[4-(tert-butyl)phenyl]-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-2-yl}phenyl methyl ether

3168-0195 Screening compound: 4-{5-[4-(tert-butyl)phenyl]-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-2-yl}phenyl methyl ether
3168-0195 Screening compound: 4-{5-[4-(tert-butyl)phenyl]-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-2-yl}phenyl methyl ether alternative view

Chemical Structure Depiction of ChemDiv screening compound 3168-0195
4-{5-[4-(tert-butyl)phenyl]-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

3168-0195

Molecular Formula

C27H28N2O2 (C27 H28 N2 O2)

Compound Name

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

IUPAC name

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

SMILES

CC(C)(C)c1ccc(C(N(C2C3)N=C3c(cc3)ccc3OC)Oc3c2cccc3)cc1

InChI

InChI=1S/C27H28N2O2/c1-27(2,3)20-13-9-19(10-14-20)26-29-24(22-7-5-6-8-25(22)31-26)17-23(28-29)18-11-15-21(30-4)16-12-18/h5-16,24,26H,17H2,1-4H3

InChI Key

SDYOYTXCRLXSQR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02241472

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

412.53

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

7.067

Distribution Coefficient, logD

7.067

Water Solubility, LogSw

-6.06

Polar Surface Area

29.590

Acid Dissociation Constant (pKa)

17.24

Base Dissociation Constant (pKb)

2.80

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

29.60

3168-0195 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3168-0195 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3168-0195?
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What is the minimum amount of 3168-0195 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3168-0195
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3168-0195
  • 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 3168-0195 available by request