8013-5956 Screening compound: 3-[(2-chloro-5-nitrophenyl)formamido]-3-(4-propoxyphenyl)propanoic acid

8013-5956 Screening compound: 3-[(2-chloro-5-nitrophenyl)formamido]-3-(4-propoxyphenyl)propanoic acid
8013-5956 Screening compound: 3-[(2-chloro-5-nitrophenyl)formamido]-3-(4-propoxyphenyl)propanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-5956
3-[(2-chloro-5-nitrophenyl)formamido]-3-(4-propoxyphenyl)propanoic 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

8013-5956

Molecular Formula

C19H19ClN2O6 (C19 H19 ClN2 O6)

Compound Name

3-[(2-chloro-5-nitrophenyl)formamido]-3-(4-propoxyphenyl)propanoic acid

IUPAC name

3-[(2-chloro-5-nitrophenyl)formamido]-3-(4-propoxyphenyl)propanoic acid

SMILES

CCCOc1ccc(C(CC(O)=O)NC(c(cc(cc2)[N+]([O-])=O)c2Cl)=O)cc1

InChI

InChI=1S/C19H19ClN2O6/c1-2-9-28-14-6-3-12(4-7-14)17(11-18(23)24)21-19(25)15-10-13(22(26)27)5-8-16(15)20/h3-8,10,17H,2,9,11H2,1H3,(H,21,25)(H,23,24)/t17-/m0/s1

InChI Key

BDNAUONLKXSDAH-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD03767000

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

406.82

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.040

Distribution Coefficient, logD

1.402

Water Solubility, LogSw

-4.37

Polar Surface Area

93.465

Acid Dissociation Constant (pKa)

4.76

Base Dissociation Constant (pKb)

-6.54

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

26.30

8013-5956 in Drug Discovery

Included in Screening Libraries

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8013-5956 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-5956?
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What is the minimum amount of 8013-5956 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-5956
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-5956
  • 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 8013-5956 available by request