CAS 101-29-1|3,5-DIIODO-4-HYDROXYPYRIDINE-N-ACETIC ACID|2-(3,5-diiodo-4-oxo-1,4-dihydropyridin-1-yl)acetic acid|iodopyracet|(3,5-Diiodo-4-oxopyridin-1(4H)-yl)acetic acid|1,4-二氢-3,5-二碘代-4-氧代-1-...

General Information

Structure

Molecular Formula

C₇H₅I₂NO₃

Molecular Mass

404.92844

Exact Mass

404.83588903

Charge

InChI

InChI=1S/C7H5I2NO3/c8-4-1-10(3-6(11)12)2-5(9)7(4)13/h1-2H,3H2,(H,11,12)

InChIKey

PVBALTLWZVEAIO-UHFFFAOYSA-N

Canonic Smiles

OC(=O)Cn1cc(I)c(=O)c(c1)I

Isomeric Smiles

c1(cn(cc(c1=O)I)CC(=O)O)I

Calculated Properties

JChem

Acid pKa

2.5323853

H Acceptors

H Donor

LogD (pH = 5.5)

-0.7566738

LogD (pH = 7.4)

-1.4038278

Log P

2.1061537

Molar Refractivity

65.6937

Polarizability

25.010939

Polar Surface Area

57.61

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

2-(3,5-diiodo-4-oxo-1,4-dihydropyridin-1-yl)acetic acid

IUPAC Traditional name

iodopyracet

Synonyms

3,5-DIIODO-4-HYDROXYPYRIDINE-N-ACETIC ACID1,4-Dihydro-3,5-diiodo-4-oxo-1-pyridineacetic acid1,4-二氢-3,5-二碘代-4-氧代-1-吡啶乙酸3,5-Diiodo-4-pyridone-1-acetic acid(3,5-Diiodo-4-oxopyridin-1(4H)-yl)acetic acid3,5-二碘-4-吡啶酮-1-乙酸2-(3,5-diiodo-4-oxopyridin-1(4H)-yl)acetic acid3,5-Diiodo-4-oxo-1(4H)-pyridineacetic acid

Names and Identifiers

Registration numbers

MDL Number

CAS Number

EC Number

PubChem SID

PubChem CID