phenyl 4-amino-2-hydroxybenzoate

• ChemBase ID: 137974
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: c1ccc(cc1)OC(=O)c1ccc(cc1O)N
• Canonical SMILES: Nc1ccc(c(c1)O)C(=O)Oc1ccccc1
• InChI: InChI=1S/C13H11NO3/c14-9-6-7-11(12(15)8-9)13(16)17-10-4-2-1-3-5-10/h1-8,15H,14H2
• InChIKey: DNVVZWSVACQWJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl 4-amino-2-hydroxybenzoate
• IUPAC Traditional name: tebamin
• Synonyms: phenyl PAS; Phenyl 4-aminosalicylate; 对氨基水杨酸苯酯; 4-氨基水杨酸苯酯

Database IDs

• CAS Number: 133-11-9
• EC Number: 205-092-8
• MDL Number: MFCD00007788
• PubChem SID: 162232233
• PubChem CID: 8609

CALCULATED PROPERTIES

• Acid pKa: 9.87026
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1518888
• LogD (pH = 7.4): 3.1507292
• Log P: 3.15219
• Molar Refractivity: 64.5422 cm^3
• Polarizability: 24.225891 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-152 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: H2NC6H3-2-(OH)CO2C6H5