methyl 3-amino-4-hydroxy-5-methoxybenzoate

• ChemBase ID: 50955
• Molecular Formular: C9H11NO4
• Molecular Mass: 197.18794
• Monoisotopic Mass: 197.06880784
• SMILES: c1(c(cc(C(=O)OC)cc1OC)N)O
• Canonical SMILES: COC(=O)c1cc(OC)c(c(c1)N)O
• InChI: InChI=1S/C9H11NO4/c1-13-7-4-5(9(12)14-2)3-6(10)8(7)11/h3-4,11H,10H2,1-2H3
• InChIKey: VISBFCKPNAZKDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-4-hydroxy-5-methoxybenzoate
• IUPAC Traditional name: methyl 3-amino-4-hydroxy-5-methoxybenzoate
• Synonyms: Methyl 3-amino-4-hydroxy-5-methoxybenzenecarboxylate; 2-Amino-6-methoxy-4-(methoxycarbonyl)phenol; 2-Hydroxy-3-methoxy-5-(methoxycarbonyl)aniline; Methyl 3-amino-4-hydroxy-5-methoxybenzoate 95+%

Database IDs

• CAS Number: 92643-72-6
• MDL Number: MFCD12913545
• PubChem SID: 162055718
• PubChem CID: 13408825

CALCULATED PROPERTIES

• Acid pKa: 9.889953
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.68591875
• LogD (pH = 7.4): 0.68515736
• Log P: 0.6865602
• Molar Refractivity: 51.2278 cm^3
• Polarizability: 19.08128 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131 °C; 129-131°C

Safety Information

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

Product Information

• Purity: >95%