methyl 4-amino-2-hydroxybenzoate

• ChemBase ID: 39713
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: c1(c(cc(cc1)N)O)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1O)N
• InChI: InChI=1S/C8H9NO3/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,10H,9H2,1H3
• InChIKey: QQOXBFUTRLDXDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-2-hydroxybenzoate
• IUPAC Traditional name: methyl p-aminosalicylate
• Synonyms: 4-Aminosalicylic acid methyl ester; Methyl 4-amino-2-hydroxybenzoate; Methyl 4-aminosalicylate; Methyl 4-amino-2-hydroxybenzenecarboxylate; Methyl 4-aminosalicylate; 3-Hydroxy-4-(methoxycarbonyl)aniline; 5-Amino-2-(methoxycarbonyl)phenol; Methyl 4-amino-2-hydroxybenzoate; 4-氨基水杨酸甲酯

Database IDs

• CAS Number: 4136-97-4
• EC Number: 223-958-3
• MDL Number: MFCD00088091
• PubChem SID: 161003020
• PubChem CID: 77787

CALCULATED PROPERTIES

• Acid pKa: 9.9253435
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4938616
• LogD (pH = 7.4): 1.4929432
• Log P: 1.4942315
• Molar Refractivity: 44.7646 cm^3
• Polarizability: 16.530325 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 120 - 123 °C; 120-123°C; 124-125°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 97%; 98%