methyl 2-(4-aminophenoxy)acetate

• ChemBase ID: 258240
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: C(=O)(COc1ccc(N)cc1)OC
• Canonical SMILES: COC(=O)COc1ccc(cc1)N
• InChI: InChI=1S/C9H11NO3/c1-12-9(11)6-13-8-4-2-7(10)3-5-8/h2-5H,6,10H2,1H3
• InChIKey: YDWPOGYTJVQQIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-aminophenoxy)acetate
• IUPAC Traditional name: methyl 2-(4-aminophenoxy)acetate
• Synonyms: methyl (4-aminophenoxy)acetate

Database IDs

• CAS Number: 59954-04-0
• MDL Number: MFCD03942351
• PubChem SID: 164314150
• PubChem CID: 6422115

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.51017743
• LogD (pH = 7.4): 0.609105
• Log P: 0.61052597
• Molar Refractivity: 48.0753 cm^3
• Polarizability: 18.455927 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 0.622

Product Information

• Purity: 95%