1630-0854 Screening compound: methyl 2-methyl-4-(6-nitro-2H-1,3-benzodioxol-5-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

1630-0854 Screening compound: methyl 2-methyl-4-(6-nitro-2H-1,3-benzodioxol-5-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
1630-0854 Screening compound: methyl 2-methyl-4-(6-nitro-2H-1,3-benzodioxol-5-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 1630-0854
methyl 2-methyl-4-(6-nitro-2H-1,3-benzodioxol-5-yl)-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

1630-0854

Molecular Formula

C19H18N2O7 (C19 H18 N2 O7)

Compound Name

methyl 2-methyl-4-(6-nitro-2H-1,3-benzodioxol-5-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

methyl 2-methyl-4-(6-nitro-2H-13-benzodioxol-5-yl)-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CC(NC(CCC1)=C(C2c(cc3OCOc3c3)c3[N+]([O-])=O)C1=O)=C2C(OC)=O

InChI

InChI=1S/C19H18N2O7/c1-9-16(19(23)26-2)17(18-11(20-9)4-3-5-13(18)22)10-6-14-15(28-8-27-14)7-12(10)21(24)25/h6-7,17,20H,3-5,8H2,1-2H3/t17-/m0/s1

InChI Key

SSRLVLZUCNFOHQ-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD00619493

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

386.36

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.640

Distribution Coefficient, logD

-1.256

Water Solubility, LogSw

-3.11

Polar Surface Area

95.291

Acid Dissociation Constant (pKa)

3.50

Base Dissociation Constant (pKb)

-2.53

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.80

1630-0854 in Drug Discovery

Included in Screening Libraries

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

Frequent Hitters Library (7624 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 1630-0854 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1630-0854?
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What is the minimum amount of 1630-0854 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1630-0854
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1630-0854
  • 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 1630-0854 available by request