2-amino-3-hydroxybenzoic acid

• ChemBase ID: 3301
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: Nc1c(O)cccc1C(=O)O
• Canonical SMILES: OC(=O)c1cccc(c1N)O
• InChI: InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)
• InChIKey: WJXSWCUQABXPFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-hydroxybenzoic acid
• IUPAC Traditional name: 3-hydroxyanthranilic acid
• Synonyms: 2-Amino-3-Hydroxybenzoic Acid; 2-Amino-3-hydroxy-benzoic acid; 3-HYDROXY-ANTHRANILATE; 3-Hydroxy-anthranilsaeure [German]; 3-hydroxyanthranilate; 3-Oxyanthranilic acid; 3-Hydroxyanthranilic Acid; 3-Hydroxyanthranilic acid; 3-Hydroxyanthranilic acid; 2-AMINO-3-HYDROXYBENZOICACID; 2-Amino-3-hydroxybenzoic acid; 3-羟基邻氨基苯甲酸; 3-羟基-2-氨基苯甲酸

Database IDs

• CAS Number: 548-93-6
• EC Number: 208-962-5
• MDL Number: MFCD00007700
• PubChem SID: 46506219; 24895853; 24848918; 160966743
• PubChem CID: 86
• CHEBI ID: 15793
• CHEMBL: 445304
• Chemspider ID: 84
• DrugBank ID: DB03644
• KEGG ID: C00632
• MeSH Name: 3-Hydroxyanthranilic+Acid
• Wikipedia Title: 3-Hydroxyanthranilic_acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.9368311
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.027160516
• LogD (pH = 7.4): -1.6940848
• Log P: 1.1483375
• Molar Refractivity: 39.9955 cm^3
• Polarizability: 14.464614 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.81
• LOG S: -1.16
• Solubility (Water): 1.05e+01 g/l

PROPERTIES

Physical Property

• Melting Point: 240 °C (dec.)(lit.); 240 °C (dec.)(lit.)

Safety Information

• Storage Warning: IRRITANT
• RTECS: DG2625000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-40; R:20/21/22-36/37/38-40
• Safety Statements: 22-26-36; S:22-26-36
• TSCA Listed: false
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335-H351
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: 95+%; 97%
• Linear Formula: HOC6H3(NH2)CO2H

DETAILS

MP Biomedicals - 05202448

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05202449

MP Biomedicals Rare Chemical collection

DrugBank - DB03644

• Drug Groups: experimental
• Description: An oxidation product of tryptophan metabolism. It may be a free radical scavenger and a carcinogen. [PubChem]

Sigma Aldrich - 148776

Packaging
1 g in glass bottle
250 mg in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 148776.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.