8016-9666 Screening compound: 3-{[(2-chloroacetyl)amino]methyl}-4-methylbenzoic acid

8016-9666 Screening compound: 3-{[(2-chloroacetyl)amino]methyl}-4-methylbenzoic acid
8016-9666 Screening compound: 3-{[(2-chloroacetyl)amino]methyl}-4-methylbenzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-9666
3-{[(2-chloroacetyl)amino]methyl}-4-methylbenzoic 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

8016-9666

Molecular Formula

C11H12ClNO3 (C11 H12 ClNO3)

Compound Name

3-{[(2-chloroacetyl)amino]methyl}-4-methylbenzoic acid

IUPAC name

3-[(2-chloroacetamido)methyl]-4-methylbenzoic acid

SMILES

Cc(cc1)c(CNC(CCl)=O)cc1C(O)=O

InChI

InChI=1S/C11H12ClNO3/c1-7-2-3-8(11(15)16)4-9(7)6-13-10(14)5-12/h2-4H,5-6H2,1H3,(H,13,14)(H,15,16)

InChI Key

VYZGEFRTMAUBAV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05860657

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

241.67

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.487

Distribution Coefficient, logD

-0.455

Water Solubility, LogSw

-2.51

Polar Surface Area

53.118

Acid Dissociation Constant (pKa)

4.46

Base Dissociation Constant (pKb)

-4.59

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.27

8016-9666 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 8016-9666 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-9666?
Check Price and Availability of 8016-9666, 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 8016-9666 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-9666
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-9666
  • 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 8016-9666 available by request