CAS 125697-93-0|N-(2,5-二羟基苄基)-5-氨基水杨酸|5-{[(2,5-dihydroxyphenyl)methyl]amino}-2-hydroxybenzoic acid|5-{[(2,5-dihydroxyphenyl)methyl]amino}-2-hydroxybenzoic acid|5-(2,5-二羟基苄基氨基)水杨酸...

General Information

Structure

Molecular Formula

C₁₄H₁₃NO₅

Molecular Mass

275.25672

Exact Mass

275.07937252

Charge

InChI

InChI=1S/C14H13NO5/c16-10-2-4-12(17)8(5-10)7-15-9-1-3-13(18)11(6-9)14(19)20/h1-6,15-18H,7H2,(H,19,20)

InChIKey

LULATDWLDJOKCX-UHFFFAOYSA-N

Canonic Smiles

Oc1ccc(c(c1)CNc1ccc(c(c1)C(=O)O)O)O

Isomeric Smiles

c1cc(c(cc1NCc1cc(ccc1O)O)C(=O)O)O

Calculated Properties

JChem

Acid pKa

2.5421987

H Acceptors

H Donor

LogD (pH = 5.5)

0.70443654

LogD (pH = 7.4)

-0.56249267

Log P

0.87845665

Molar Refractivity

74.0633

Polarizability

27.096725

Polar Surface Area

110.02

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

N-(2,5-二羟基苄基)-5-氨基水杨酸5-(2,5-二羟基苄基氨基)水杨酸5-(2,5-二羟基苄基氨基)-2-羟基苯甲酸5-(2,5-Dihydroxybenzylamino)-2-hydroxybenzoic acidLavendustin CN-(2′,5′-Dihydroxybenzyl)-5-aminosalicylic acid[2-Hydroxy-5-[N-(2′,5′-dihydroxybenzyl)amino]benzoic acidN-(2,5-Dihydroxybenzyl)-5-aminosalicylic acid5-(2,5-Dihydroxybenzylamino)salicylic acidHDBACompound 55-(2,5-Dihydroxybenzylamino)-2-hydroxybenzoic AcidLavendustin CNSC 666251

IUPAC Traditional name

5-{[(2,5-dihydroxyphenyl)methyl]amino}-2-hydroxybenzoic acid

IUPAC name

5-{[(2,5-dihydroxyphenyl)methyl]amino}-2-hydroxybenzoic acid

Names and Identifiers

Registration numbers

Beilstein Number

6657779

CAS Number

125697-93-0

PubChem SID

2486342524896277162225584