3-amino-2-hydroxybenzoic acid

• ChemBase ID: 91803
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: OC(=O)c1c(c(ccc1)N)O
• Canonical SMILES: OC(=O)c1cccc(c1O)N
• InChI: InChI=1S/C7H7NO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,8H2,(H,10,11)
• InChIKey: IQGMRVWUTCYCST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-hydroxybenzoic acid
• IUPAC Traditional name: 3-aminosalicylic acid
• Synonyms: 3-Aminosalicylic acid; 2-Amino-6-carboxyphenol; 3-Carboxy-2-hydroxyaniline; 3-Amino-2-hydroxybenzoic acid 97%; 3-Amino-2-hydroxybenzoic acid; 3-Aminosalicylic acid; 3-AMINOSALICYLIC ACID; 3-氨基邻羟基苯甲酸; 3-氨基水杨酸; 3-氨基邻羟基苯甲酸

Database IDs

• CAS Number: 570-23-0; 51481-17-5
• EC Number: 209-328-0
• MDL Number: MFCD00010299
• Beilstein Number: 2090427
• PubChem SID: 162078501; 24855412
• PubChem CID: 68443

CALCULATED PROPERTIES

• Acid pKa: 2.8972356
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8261658
• LogD (pH = 7.4): -2.2168992
• Log P: 0.26818264
• Molar Refractivity: 39.9955 cm^3
• Polarizability: 14.465452 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: tan to brown
• Melting Point: 240 °C (dec.)(lit.); ca 240(dec.)°C; ca 240°C dec.

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95%; 97%; 98%
• Linear Formula: H2NC6H3-2-(OH)CO2H

DETAILS

MP Biomedicals - 02154769

Tan to brown powder.

Sigma Aldrich - 255300

Packaging
100, 500 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. 255300.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.