1493-0487 Screening compound: 4-{[3-(methoxycarbonyl)phenyl]carbamoyl}pyridin-1-ium-1-olate

1493-0487 Screening compound: 4-{[3-(methoxycarbonyl)phenyl]carbamoyl}pyridin-1-ium-1-olate
1493-0487 Screening compound: 4-{[3-(methoxycarbonyl)phenyl]carbamoyl}pyridin-1-ium-1-olate alternative view

Chemical Structure Depiction of ChemDiv screening compound 1493-0487
4-{[3-(methoxycarbonyl)phenyl]carbamoyl}pyridin-1-ium-1-olate

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

1493-0487

Molecular Formula

C14H12N2O4 (C14 H12 N2 O4)

Compound Name

4-{[3-(methoxycarbonyl)phenyl]carbamoyl}pyridin-1-ium-1-olate

IUPAC name

4-{[3-(methoxycarbonyl)phenyl]carbamoyl}pyridin-1-ium-1-olate

SMILES

COC(c1cc(NC(c(cc2)cc[n+]2[O-])=O)ccc1)=O

InChI

InChI=1S/C14H12N2O4/c1-20-14(18)11-3-2-4-12(9-11)15-13(17)10-5-7-16(19)8-6-10/h2-9H,1H3,(H,15,17)

InChI Key

BGNZWWWPWYCJCC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00547325

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

272.26

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.767

Distribution Coefficient, logD

1.764

Water Solubility, LogSw

-2.14

Polar Surface Area

64.818

Acid Dissociation Constant (pKa)

9.58

Base Dissociation Constant (pKb)

-4.87

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

7.10

1493-0487 in Drug Discovery

Included in Screening Libraries

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

Frequent Hitters Library (7624 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 1493-0487 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1493-0487?
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What is the minimum amount of 1493-0487 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1493-0487
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1493-0487
  • 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 1493-0487 available by request