6177-0145 Screening compound: methyl 4-{8-nitro-3H,3aH,4H,5H,9bH-cyclopenta[c]quinolin-4-yl}benzoate

6177-0145 Screening compound: methyl 4-{8-nitro-3H,3aH,4H,5H,9bH-cyclopenta[c]quinolin-4-yl}benzoate
6177-0145 Screening compound: methyl 4-{8-nitro-3H,3aH,4H,5H,9bH-cyclopenta[c]quinolin-4-yl}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 6177-0145
methyl 4-{8-nitro-3H,3aH,4H,5H,9bH-cyclopenta[c]quinolin-4-yl}benzoate

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

6177-0145

Molecular Formula

C20H18N2O4 (C20 H18 N2 O4)

Compound Name

methyl 4-{8-nitro-3H,3aH,4H,5H,9bH-cyclopenta[c]quinolin-4-yl}benzoate

IUPAC name

methyl 4-[(3aS4R9bR)-8-nitro-3H3aH4H5H9bH-cyclopenta[c]quinolin-4-yl]benzoate

SMILES

COC(c1ccc([C@H]([C@H]2[C@@H]3C=CC2)Nc(cc2)c3cc2[N+]([O-])=O)cc1)=O

InChI

InChI=1S/C20H18N2O4/c1-26-20(23)13-7-5-12(6-8-13)19-16-4-2-3-15(16)17-11-14(22(24)25)9-10-18(17)21-19/h2-3,5-11,15-16,19,21H,4H2,1H3/t15-,16-,19-/m0/s1

InChI Key

JTXDIDQZNSBYDR-BXWFABGCSA-N

MDL Number (MFCD)

MFCD02316396

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

350.37

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.819

Distribution Coefficient, logD

4.819

Water Solubility, LogSw

-4.75

Polar Surface Area

66.877

Acid Dissociation Constant (pKa)

16.76

Base Dissociation Constant (pKb)

-4.68

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

25.00

6177-0145 in Drug Discovery

Included in Screening Libraries

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

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 6177-0145 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6177-0145?
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What is the minimum amount of 6177-0145 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6177-0145
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6177-0145
  • 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 6177-0145 available by request