CAS 487-54-7|salicyluric acid|2-[(Carboxymethyl)carbamoyl]phenol|2-Hydroxyhippuric acid|[(2-Hydroxybenzoyl)amino]acetic acid|N-(2-Hydroxybenzoyl)glycine, {[(2-Hydroxyphenyl)carbonyl]amino}acetic aci...

General Information

Structure

Molecular Formula

C₉H₉NO₄

Molecular Mass

195.17206

Exact Mass

195.05315777

Charge

0

InChI

InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)

InChIKey

ONJSZLXSECQROL-UHFFFAOYSA-N

Canonic Smiles

OC(=O)CNC(=O)c1ccccc1O

Isomeric Smiles

O=C(c1c(cccc1)O)NCC(=O)O

Calculated Properties

JChem

LogD (pH = 7.4)

-2.62

LogD (pH = 5.5)

-1.34

Log P

0.87

Rotatable Bonds

3

H Donor

3

H Acceptors

4

Lipinski's Rule of Five

true

Acid pKa

3.27

Polar Surface Area

86.63

Polarizability

18.37

Molar Refractivity

48.10

LOG S

-1.46

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

salicyluric acid

Synonyms

2-[(Carboxymethyl)carbamoyl]phenol2-Hydroxyhippuric acid[(2-Hydroxybenzoyl)amino]acetic acidN-(2-Hydroxybenzoyl)glycine, {[(2-Hydroxyphenyl)carbonyl]amino}acetic acidSalicylglycine2-Hydroxybenzoylaminoacetic acido-Hydroxyhippuric acidSalicyluric Acido-Hydroxy-hippuric AcidN-(2-Hydroxybenzoyl)glycineNSC 524135(2-Hydroxybenzoyl)glycineo-Hydroxyhippuric AcidSalicyloylglycine2-Hydroxy Hippuric Acido-HYDROXYHIPPURIC ACIDN-(2-Hydroxybenzoyl)-glycineSalicyloylglycineo-Hydroxyhippuric acidSalicyluric acidN-SalicyloylglycineSalicyluratesalicyluric acid

IUPAC name

2-[(2-hydroxyphenyl)formamido]acetic acid

Names and Identifiers

Registration numbers

PubChem CID

PubChem SID

MDL Number

CAS Number