4077-0258 Screening compound: 9'-chloro-2'-(2-thienyl)-1',10b'-dihydrospiro[cyclopentane-1,5'-pyrazolo[1,5-c][1,3]benzoxazine]

4077-0258 Screening compound: 9'-chloro-2'-(2-thienyl)-1',10b'-dihydrospiro[cyclopentane-1,5'-pyrazolo[1,5-c][1,3]benzoxazine]
4077-0258 Screening compound: 9'-chloro-2'-(2-thienyl)-1',10b'-dihydrospiro[cyclopentane-1,5'-pyrazolo[1,5-c][1,3]benzoxazine] alternative view

Chemical Structure Depiction of ChemDiv screening compound 4077-0258
9'-chloro-2'-(2-thienyl)-1',10b'-dihydrospiro[cyclopentane-1,5'-pyrazolo[1,5-c][1,3]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

4077-0258

Molecular Formula

C18H17ClN2OS (C18 H17 ClN2 OS)

Compound Name

9'-chloro-2'-(2-thienyl)-1',10b'-dihydrospiro[cyclopentane-1,5'-pyrazolo[1,5-c][1,3]benzoxazine]

IUPAC name

12'-chloro-4'-(thiophen-2-yl)-8'-oxa-5'6'-diazaspiro[cyclopentane-17'-tricyclo[7.4.0.0^{26}]tridecane]-1'(9')4'10'12'-tetraene

SMILES

Clc(cc1)cc(C2C3)c1OC1(CCCC1)N2N=C3c1cccs1

InChI

InChI=1S/C18H17ClN2OS/c19-12-5-6-16-13(10-12)15-11-14(17-4-3-9-23-17)20-21(15)18(22-16)7-1-2-8-18/h3-6,9-10,15H,1-2,7-8,11H2/t15-/m0/s1

InChI Key

HAKOUFOKJGATDZ-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD01542759

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

344.86

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

1.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.265

Distribution Coefficient, logD

5.265

Water Solubility, LogSw

-5.85

Polar Surface Area

22.236

Acid Dissociation Constant (pKa)

17.31

Base Dissociation Constant (pKb)

5.79

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.90

4077-0258 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Akt-Targeted Library (14764 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 4077-0258 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4077-0258?
Check Price and Availability of 4077-0258, 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 4077-0258 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4077-0258
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4077-0258
  • 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 4077-0258 available by request