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

• ChemBase ID: 261422
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: c1(c(ccc(c1)OCC(=O)OC)N)C
• Canonical SMILES: COC(=O)COc1ccc(c(c1)C)N
• InChI: InChI=1S/C10H13NO3/c1-7-5-8(3-4-9(7)11)14-6-10(12)13-2/h3-5H,6,11H2,1-2H3
• InChIKey: SGZRRAXRQWPIPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-amino-3-methylphenoxy)acetate
• IUPAC Traditional name: methyl 2-(4-amino-3-methylphenoxy)acetate
• Synonyms: methyl 2-(4-amino-3-methylphenoxy)acetate

Database IDs

• MDL Number: MFCD09044624
• PubChem SID: 164317332
• PubChem CID: 16772308

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0451553
• LogD (pH = 7.4): 1.1228598
• Log P: 1.1239474
• Molar Refractivity: 53.1165 cm^3
• Polarizability: 20.215113 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 1.071

Product Information

• Purity: 95%