6049-1546 Screening compound: 3-{[(2H-1,3-benzodioxol-5-yl)methyl]carbamoyl}propanoic acid

6049-1546 Screening compound: 3-{[(2H-1,3-benzodioxol-5-yl)methyl]carbamoyl}propanoic acid
6049-1546 Screening compound: 3-{[(2H-1,3-benzodioxol-5-yl)methyl]carbamoyl}propanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 6049-1546
3-{[(2H-1,3-benzodioxol-5-yl)methyl]carbamoyl}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

6049-1546

Molecular Formula

C12H13NO5 (C12 H13 NO5)

Compound Name

3-{[(2H-1,3-benzodioxol-5-yl)methyl]carbamoyl}propanoic acid

IUPAC name

3-{[(2H-13-benzodioxol-5-yl)methyl]carbamoyl}propanoic acid

SMILES

OC(CCC(NCc(cc1)cc2c1OCO2)=O)=O

InChI

InChI=1S/C12H13NO5/c14-11(3-4-12(15)16)13-6-8-1-2-9-10(5-8)18-7-17-9/h1-2,5H,3-4,6-7H2,(H,13,14)(H,15,16)

InChI Key

ZGGBPHCYDTUFGI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01835071

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

251.24

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

0.403

Distribution Coefficient, logD

-2.546

Water Solubility, LogSw

-1.89

Polar Surface Area

70.209

Acid Dissociation Constant (pKa)

4.45

Base Dissociation Constant (pKb)

-0.22

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

6049-1546 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

Cardiovascular Library (22201 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cardiovascular

References: we are preparing a list of scientific research reports with 6049-1546 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6049-1546?
Check Price and Availability of 6049-1546, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 6049-1546 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6049-1546
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6049-1546
  • 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 6049-1546 available by request