methyl 3-amino-2-hydroxy-5-methoxybenzoate

• ChemBase ID: 51244
• Molecular Formular: C9H11NO4
• Molecular Mass: 197.18794
• Monoisotopic Mass: 197.06880784
• SMILES: c1(c(c(cc(c1)OC)N)O)C(=O)OC
• Canonical SMILES: COc1cc(N)c(c(c1)C(=O)OC)O
• InChI: InChI=1S/C9H11NO4/c1-13-5-3-6(9(12)14-2)8(11)7(10)4-5/h3-4,11H,10H2,1-2H3
• InChIKey: NTVKQJJOZHOPBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 55008-18-9
• MDL Number: MFCD16140292
• PubChem SID: 162056007
• PubChem CID: 49757522

CALCULATED PROPERTIES

• Acid pKa: 10.960917
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.335927
• LogD (pH = 7.4): 1.3364335
• Log P: 1.3365602
• Molar Refractivity: 51.2278 cm^3
• Polarizability: 19.081652 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109 °C; 107-109°C

Safety Information

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

Product Information

• Purity: >95%