C799-0035 Screening compound: 1-benzyl-4-formyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

C799-0035 Screening compound: 1-benzyl-4-formyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
C799-0035 Screening compound: 1-benzyl-4-formyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound C799-0035
1-benzyl-4-formyl-2,5-dimethyl-1H-pyrrole-3-carboxylic 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

C799-0035

Molecular Formula

C15H15NO3 (C15 H15 NO3)

Compound Name

1-benzyl-4-formyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

IUPAC name

1-benzyl-4-formyl-25-dimethyl-1H-pyrrole-3-carboxylic acid

SMILES

Cc1c(C=O)c(C(O)=O)c(C)n1Cc1ccccc1

InChI

InChI=1S/C15H15NO3/c1-10-13(9-17)14(15(18)19)11(2)16(10)8-12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3,(H,18,19)

InChI Key

KXMDXQSFUWRILU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14281688

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

257.29

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.204

Distribution Coefficient, logD

0.115

Water Solubility, LogSw

-2.20

Polar Surface Area

44.503

Acid Dissociation Constant (pKa)

5.31

Base Dissociation Constant (pKb)

-4.37

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

C799-0035 in Drug Discovery

Included in Screening Libraries

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with C799-0035 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C799-0035?
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What is the minimum amount of C799-0035 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C799-0035
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C799-0035
  • 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 C799-0035 available by request