8018-6664 Screening compound: 6-[(6-methyl-2H-1,3-benzodioxol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

8018-6664 Screening compound: 6-[(6-methyl-2H-1,3-benzodioxol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
8018-6664 Screening compound: 6-[(6-methyl-2H-1,3-benzodioxol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-6664
6-[(6-methyl-2H-1,3-benzodioxol-5-yl)carbamoyl]cyclohex-3-ene-1-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

8018-6664

Molecular Formula

C16H17NO5 (C16 H17 NO5)

Compound Name

6-[(6-methyl-2H-1,3-benzodioxol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

IUPAC name

6-[(6-methyl-2H-13-benzodioxol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

SMILES

Cc(cc1OCOc1c1)c1NC(C(CC=CC1)C1C(O)=O)=O

InChI

InChI=1S/C16H17NO5/c1-9-6-13-14(22-8-21-13)7-12(9)17-15(18)10-4-2-3-5-11(10)16(19)20/h2-3,6-7,10-11H,4-5,8H2,1H3,(H,17,18)(H,19,20)

InChI Key

JZOMYLSRHYPZRD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD08142301

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

303.31

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.199

Distribution Coefficient, logD

-0.157

Water Solubility, LogSw

-2.67

Polar Surface Area

68.348

Acid Dissociation Constant (pKa)

5.05

Base Dissociation Constant (pKb)

0.86

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

37.50

8018-6664 in Drug Discovery

Included in Screening Libraries

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

Soluble Diversity Library (15920 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with 8018-6664 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8018-6664?
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What is the minimum amount of 8018-6664 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-6664
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-6664
  • 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 8018-6664 available by request