3787-5985 Screening compound: 2-methoxyethyl 2,7,7-trimethyl-4-(6-nitro-2H-1,3-benzodioxol-5-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

3787-5985 Screening compound: 2-methoxyethyl 2,7,7-trimethyl-4-(6-nitro-2H-1,3-benzodioxol-5-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
3787-5985 Screening compound: 2-methoxyethyl 2,7,7-trimethyl-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 3787-5985
2-methoxyethyl 2,7,7-trimethyl-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

3787-5985

Molecular Formula

C23H26N2O8 (C23 H26 N2 O8)

Compound Name

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

IUPAC name

2-methoxyethyl 277-trimethyl-4-(6-nitro-2H-13-benzodioxol-5-yl)-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CC(C)(C1)CC(NC(C)=C(C2c(cc3OCOc3c3)c3[N+]([O-])=O)C(OCCOC)=O)=C2C1=O

InChI

InChI=1S/C23H26N2O8/c1-12-19(22(27)31-6-5-30-4)20(21-14(24-12)9-23(2,3)10-16(21)26)13-7-17-18(33-11-32-17)8-15(13)25(28)29/h7-8,20,24H,5-6,9-11H2,1-4H3/t20-/m0/s1

InChI Key

ZLACKYAEYGAASF-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD00770954

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

458.47

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.762

Distribution Coefficient, logD

-1.525

Water Solubility, LogSw

-3.30

Polar Surface Area

103.508

Acid Dissociation Constant (pKa)

3.11

Base Dissociation Constant (pKb)

-2.85

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

47.80

References: we are preparing a list of scientific research reports with 3787-5985 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3787-5985?
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What is the minimum amount of 3787-5985 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3787-5985
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3787-5985
  • 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 3787-5985 available by request