5171-2631 Screening compound: methyl 4-(2-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-4-oxobutanoate

5171-2631 Screening compound: methyl 4-(2-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-4-oxobutanoate
5171-2631 Screening compound: methyl 4-(2-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-4-oxobutanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5171-2631
methyl 4-(2-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-4-oxobutanoate

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

5171-2631

Molecular Formula

C23H31NO6 (C23 H31 NO6)

Compound Name

methyl 4-(2-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-4-oxobutanoate

IUPAC name

methyl 4-(2-{[2-(34-dimethoxyphenyl)ethyl]amino}-44-dimethyl-6-oxocyclohex-1-en-1-yl)-4-oxobutanoate

SMILES

CC(C)(C1)CC(NCCc(cc2)cc(OC)c2OC)=C(C(CCC(OC)=O)=O)C1=O

InChI

InChI=1S/C23H31NO6/c1-23(2)13-16(22(18(26)14-23)17(25)7-9-21(27)30-5)24-11-10-15-6-8-19(28-3)20(12-15)29-4/h6,8,12,24H,7,9-11,13-14H2,1-5H3

InChI Key

AMAOOTYEPCSBLD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03448548

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

417.5

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.256

Distribution Coefficient, logD

2.132

Water Solubility, LogSw

-2.84

Polar Surface Area

72.650

Acid Dissociation Constant (pKa)

7.88

Base Dissociation Constant (pKb)

5.40

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

52.20

References: we are preparing a list of scientific research reports with 5171-2631 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5171-2631?
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What is the minimum amount of 5171-2631 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5171-2631
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5171-2631
  • 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 5171-2631 available by request