3787-5851 Screening compound: propan-2-yl 2,7,7-trimethyl-4-(6-nitro-2H-1,3-benzodioxol-5-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

3787-5851 Screening compound: propan-2-yl 2,7,7-trimethyl-4-(6-nitro-2H-1,3-benzodioxol-5-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
3787-5851 Screening compound: propan-2-yl 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 3787-5851
propan-2-yl 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

3787-5851

Molecular Formula

C23H26N2O7 (C23 H26 N2 O7)

Compound Name

propan-2-yl 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

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

SMILES

CC(C)OC(C(C1c(cc2OCOc2c2)c2[N+]([O-])=O)=C(C)NC(CC(C)(C)C2)=C1C2=O)=O

InChI

InChI=1S/C23H26N2O7/c1-11(2)32-22(27)19-12(3)24-14-8-23(4,5)9-16(26)21(14)20(19)13-6-17-18(31-10-30-17)7-15(13)25(28)29/h6-7,11,20,24H,8-10H2,1-5H3/t20-/m0/s1

InChI Key

HENVBAUQOMXNRX-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD00622812

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

442.47

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.132

Distribution Coefficient, logD

-0.156

Water Solubility, LogSw

-4.42

Polar Surface Area

94.550

Acid Dissociation Constant (pKa)

3.11

Base Dissociation Constant (pKb)

-2.93

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

47.80

References: we are preparing a list of scientific research reports with 3787-5851 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3787-5851?
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What is the minimum amount of 3787-5851 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3787-5851
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3787-5851
  • 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 3787-5851 available by request