8011-8604 Screening compound: methyl 4-(2-chloro-5-nitrophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

8011-8604 Screening compound: methyl 4-(2-chloro-5-nitrophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
8011-8604 Screening compound: methyl 4-(2-chloro-5-nitrophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8011-8604
methyl 4-(2-chloro-5-nitrophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

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

8011-8604

Molecular Formula

C18H17ClN2O5 (C18 H17 ClN2 O5)

Compound Name

methyl 4-(2-chloro-5-nitrophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

methyl 4-(2-chloro-5-nitrophenyl)-2-methyl-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CC(NC(CCC1)=C(C2c(cc(cc3)[N+]([O-])=O)c3Cl)C1=O)=C2C(OC)=O

InChI

InChI=1S/C18H17ClN2O5/c1-9-15(18(23)26-2)16(17-13(20-9)4-3-5-14(17)22)11-8-10(21(24)25)6-7-12(11)19/h6-8,16,20H,3-5H2,1-2H3/t16-/m0/s1

InChI Key

GCDOGUICMJAIJY-INIZCTEOSA-N

MDL Number (MFCD)

MFCD02187995

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

376.8

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.584

Distribution Coefficient, logD

-0.149

Water Solubility, LogSw

-3.90

Polar Surface Area

78.477

Acid Dissociation Constant (pKa)

3.67

Base Dissociation Constant (pKb)

-2.93

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

8011-8604 in Drug Discovery

Included in Screening Libraries

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8011-8604 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8011-8604?
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What is the minimum amount of 8011-8604 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8011-8604
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8011-8604
  • 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 8011-8604 available by request