N014-0002 Screening compound: methyl 3-(1,3-dimethyl-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-6-(propan-2-ylidene)cyclohexyl)propanoate

N014-0002 Screening compound: methyl 3-(1,3-dimethyl-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-6-(propan-2-ylidene)cyclohexyl)propanoate
N014-0002 Screening compound: methyl 3-(1,3-dimethyl-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-6-(propan-2-ylidene)cyclohexyl)propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound N014-0002
methyl 3-(1,3-dimethyl-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-6-(propan-2-ylidene)cyclohexyl)propanoate

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

N014-0002

Molecular Formula

C25H32O5 (C25 H32 O5)

Compound Name

methyl 3-(1,3-dimethyl-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-6-(propan-2-ylidene)cyclohexyl)propanoate

IUPAC name

methyl 3-(13-dimethyl-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-6-(propan-2-ylidene)cyclohexyl)propanoate

SMILES

CC(CC1)C(COc(cc2)cc(O3)c2C=CC3=O)C(C)(CCC(OC)=O)C1=C(C)C

InChI

InChI=1S/C25H32O5/c1-16(2)20-10-6-17(3)21(25(20,4)13-12-23(26)28-5)15-29-19-9-7-18-8-11-24(27)30-22(18)14-19/h7-9,11,14,17,21H,6,10,12-13,15H2,1-5H3

InChI Key

LYSHMNVQUVJTGP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01241756

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

412.53

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

5.167

Distribution Coefficient, logD

5.167

Water Solubility, LogSw

-5.16

Polar Surface Area

48.644

Acid Dissociation Constant (pKa)

23.13

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

52.00

N014-0002 in Drug Discovery

Included in Screening Libraries

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

Natural Compounds Library (353 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with N014-0002 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound N014-0002?
Check Price and Availability of N014-0002, 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 N014-0002 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for N014-0002
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for N014-0002
  • 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 N014-0002 available by request