C066-5512 Screening compound: METHYL 2-METHYL-1-OXO-1,2-DIHYDROISOQUINOLINE-4-CARBOXYLATE

C066-5512 Screening compound: METHYL 2-METHYL-1-OXO-1,2-DIHYDROISOQUINOLINE-4-CARBOXYLATE
C066-5512 Screening compound: METHYL 2-METHYL-1-OXO-1,2-DIHYDROISOQUINOLINE-4-CARBOXYLATE alternative view

Chemical Structure Depiction of ChemDiv screening compound C066-5512
METHYL 2-METHYL-1-OXO-1,2-DIHYDROISOQUINOLINE-4-CARBOXYLATE

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

C066-5512

Molecular Formula

C12H11NO3 (C12 H11 NO3)

Compound Name

METHYL 2-METHYL-1-OXO-1,2-DIHYDROISOQUINOLINE-4-CARBOXYLATE

IUPAC name

n/a

SMILES

CN(C=C(C(OC)=O)c1c2cccc1)C2=O

InChI

InChI=1S/C12H11NO3/c1-13-7-10(12(15)16-2)8-5-3-4-6-9(8)11(13)14/h3-7H,1-2H3

InChI Key

XPYRLFSTILIXAD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01850778

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

217.22

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

0.734

Distribution Coefficient, logD

0.734

Water Solubility, LogSw

-1.86

Polar Surface Area

37.361

Acid Dissociation Constant (pKa)

33.98

Base Dissociation Constant (pKb)

-3.58

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

3.00

C066-5512 in Drug Discovery

Included in Screening Libraries

Fragments Library (11262 compounds)

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

Structure:
  • Fragments

References: we are preparing a list of scientific research reports with C066-5512 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C066-5512?
Check Price and Availability of C066-5512, 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 C066-5512 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C066-5512
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C066-5512
  • 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 C066-5512 available by request