methyl 2-(3-amino-4-hydroxyphenyl)acetate

• ChemBase ID: 41226
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: c1(c(ccc(c1)CC(=O)OC)O)N
• Canonical SMILES: COC(=O)Cc1ccc(c(c1)N)O
• InChI: InChI=1S/C9H11NO3/c1-13-9(12)5-6-2-3-8(11)7(10)4-6/h2-4,11H,5,10H2,1H3
• InChIKey: CEPDWEWFQRUWPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-amino-4-hydroxyphenyl)acetate
• IUPAC Traditional name: methyl 2-(3-amino-4-hydroxyphenyl)acetate
• Synonyms: Methyl 2-(3-amino-4-hydroxyphenyl)acetate 95%; Methyl 2-(3-amino-4-hydroxyphenyl)acetate

Database IDs

• CAS Number: 78587-72-1
• MDL Number: MFCD04125316
• PubChem SID: 162045989
• PubChem CID: 1475136

CALCULATED PROPERTIES

• Acid pKa: 10.304094
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6004831
• LogD (pH = 7.4): 0.6235051
• Log P: 0.62439686
• Molar Refractivity: 48.816 cm^3
• Polarizability: 18.385353 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 105 °C; 102-105°C

Safety Information

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

Product Information

• Purity: >95%; >97%; 98%