7896-0688 Screening compound: 2-(9-chloro-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-2-yl)-4-methoxyphenol

7896-0688 Screening compound: 2-(9-chloro-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-2-yl)-4-methoxyphenol
7896-0688 Screening compound: 2-(9-chloro-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-2-yl)-4-methoxyphenol alternative view

Chemical Structure Depiction of ChemDiv screening compound 7896-0688
2-(9-chloro-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-2-yl)-4-methoxyphenol

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

7896-0688

Molecular Formula

C19H19ClN2O3 (C19 H19 ClN2 O3)

Compound Name

2-(9-chloro-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-2-yl)-4-methoxyphenol

IUPAC name

2-{12-chloro-77-dimethyl-8-oxa-56-diazatricyclo[7.4.0.0^{26}]trideca-1(13)4911-tetraen-4-yl}-4-methoxyphenol

SMILES

CC(C)(N(C1C2)N=C2c(cc(cc2)OC)c2O)Oc(cc2)c1cc2Cl

InChI

InChI=1S/C19H19ClN2O3/c1-19(2)22-16(14-8-11(20)4-7-18(14)25-19)10-15(21-22)13-9-12(24-3)5-6-17(13)23/h4-9,16,23H,10H2,1-3H3/t16-/m0/s1

InChI Key

QHDQALJZMNRIIE-INIZCTEOSA-N

MDL Number (MFCD)

MFCD14713226

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

358.82

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.375

Distribution Coefficient, logD

5.371

Water Solubility, LogSw

-5.74

Polar Surface Area

45.179

Acid Dissociation Constant (pKa)

10.30

Base Dissociation Constant (pKb)

5.37

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.60

7896-0688 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with 7896-0688 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 7896-0688?
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What is the minimum amount of 7896-0688 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 7896-0688
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 7896-0688
  • 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 7896-0688 available by request