methyl 2-amino-5-hydroxy-4-methoxybenzoate

• ChemBase ID: 54390
• Molecular Formular: C9H11NO4
• Molecular Mass: 197.18794
• Monoisotopic Mass: 197.06880784
• SMILES: c1(c(cc(c(c1)O)OC)N)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(O)c(cc1N)OC
• InChI: InChI=1S/C9H11NO4/c1-13-8-4-6(10)5(3-7(8)11)9(12)14-2/h3-4,11H,10H2,1-2H3
• InChIKey: PZCOPZZPGYOVIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-hydroxy-4-methoxybenzoate
• IUPAC Traditional name: methyl 2-amino-5-hydroxy-4-methoxybenzoate
• Synonyms: 4-Amino-2-methoxy-5-(methoxycarbonyl)phenol; 4-Hydroxy-5-methoxy-2-(methoxycarbonyl)aniline; 5-Amino-2-hydroxy-4-(methoxycarbonyl)anisole; Methyl 2-amino-5-hydroxy-4-methoxybenzoate 95+%; Methyl 2-amino-5-hydroxy-4-methoxybenzoate

Database IDs

• CAS Number: 50413-44-0
• MDL Number: MFCD17168892
• PubChem SID: 162059153
• PubChem CID: 23132492

CALCULATED PROPERTIES

• Acid pKa: 10.561173
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.335912
• LogD (pH = 7.4): 1.3362542
• Log P: 1.3365602
• Molar Refractivity: 51.2278 cm^3
• Polarizability: 19.080618 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 (dec) °C; 160°C(dec); 160(dec.)°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%