7009-0649 Screening compound: 2-({[(3Z)-2,4-dioxo-3,4-dihydro-2H-1-benzopyran-3-ylidene]methyl}amino)-4-methylpentanoic acid

7009-0649 Screening compound: 2-({[(3Z)-2,4-dioxo-3,4-dihydro-2H-1-benzopyran-3-ylidene]methyl}amino)-4-methylpentanoic acid
7009-0649 Screening compound: 2-({[(3Z)-2,4-dioxo-3,4-dihydro-2H-1-benzopyran-3-ylidene]methyl}amino)-4-methylpentanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 7009-0649
2-({[(3Z)-2,4-dioxo-3,4-dihydro-2H-1-benzopyran-3-ylidene]methyl}amino)-4-methylpentanoic acid

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

7009-0649

Molecular Formula

C16H17NO5 (C16 H17 NO5)

Compound Name

2-({[(3Z)-2,4-dioxo-3,4-dihydro-2H-1-benzopyran-3-ylidene]methyl}amino)-4-methylpentanoic acid

IUPAC name

2-({[(3Z)-24-dioxo-34-dihydro-2H-1-benzopyran-3-ylidene]methyl}amino)-4-methylpentanoic acid

SMILES

CC(C)CC(C(O)=O)N/C=C(/C(c(cccc1)c1O1)=O)\C1=O

InChI

InChI=1S/C16H17NO5/c1-9(2)7-12(15(19)20)17-8-11-14(18)10-5-3-4-6-13(10)22-16(11)21/h3-6,8-9,12,17H,7H2,1-2H3,(H,19,20)/t12-/m0/s1

InChI Key

LFIVSPLBBFPNNJ-LBPRGKRZSA-N

MDL Number (MFCD)

MFCD05088038

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

303.31

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.061

Distribution Coefficient, logD

-1.700

Water Solubility, LogSw

-2.22

Polar Surface Area

75.268

Acid Dissociation Constant (pKa)

4.64

Base Dissociation Constant (pKb)

0.25

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.30

7009-0649 in Drug Discovery

Included in Screening Libraries

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

CORONAVIRUS Library (20774 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 7009-0649 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 7009-0649?
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What is the minimum amount of 7009-0649 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 7009-0649
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 7009-0649
  • 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 7009-0649 available by request