SC76-0512 Screening compound: 2-[(1aS,7bS)-2-oxo-1a-(phenoxymethyl)-1,1a,2,7b-tetrahydro-3H-cyclopropa[c]quinolin-3-yl]-N~1~-(2,2,2-trifluoroethyl)acetamide

SC76-0512 Screening compound: 2-[(1aS,7bS)-2-oxo-1a-(phenoxymethyl)-1,1a,2,7b-tetrahydro-3H-cyclopropa[c]quinolin-3-yl]-N~1~-(2,2,2-trifluoroethyl)acetamide
SC76-0512 Screening compound: 2-[(1aS,7bS)-2-oxo-1a-(phenoxymethyl)-1,1a,2,7b-tetrahydro-3H-cyclopropa[c]quinolin-3-yl]-N~1~-(2,2,2-trifluoroethyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound SC76-0512
2-[(1aS,7bS)-2-oxo-1a-(phenoxymethyl)-1,1a,2,7b-tetrahydro-3H-cyclopropa[c]quinolin-3-yl]-N~1~-(2,2,2-trifluoroethyl)acetamide

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

SC76-0512

Molecular Formula

C21H19F3N2O3 (C21 H19 F3 N2 O3)

Compound Name

2-[(1aS,7bS)-2-oxo-1a-(phenoxymethyl)-1,1a,2,7b-tetrahydro-3H-cyclopropa[c]quinolin-3-yl]-N~1~-(2,2,2-trifluoroethyl)acetamide

IUPAC name

2-[(1aS7bS)-2-oxo-1a-(phenoxymethyl)-1H1aH2H3H7bH-cyclopropa[c]quinolin-3-yl]-N-(222-trifluoroethyl)acetamide

SMILES

O=C(CN(C([C@]1(COc2ccccc2)[C@H]2C1)=O)c1c2cccc1)NCC(F)(F)F

InChI

InChI=1S/C21H19F3N2O3/c22-21(23,24)12-25-18(27)11-26-17-9-5-4-8-15(17)16-10-20(16,19(26)28)13-29-14-6-2-1-3-7-14/h1-9,16H,10-13H2,(H,25,27)/t16-,20+/m0/s1

InChI Key

ZSSQCDHCBOYVHO-OXJNMPFZSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

404.39

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.337

Distribution Coefficient, logD

3.336

Water Solubility, LogSw

-3.52

Polar Surface Area

47.563

Acid Dissociation Constant (pKa)

9.94

Base Dissociation Constant (pKb)

-4.11

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

33.33

SC76-0512 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 SC76-0512 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SC76-0512?
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What is the minimum amount of SC76-0512 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SC76-0512
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SC76-0512
  • 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 SC76-0512 available by request