ethyl 2-amino-2-(3-hydroxyphenyl)acetate

• ChemBase ID: 285244
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: C(=O)(C(c1cc(O)ccc1)N)OCC
• Canonical SMILES: CCOC(=O)C(c1cccc(c1)O)N
• InChI: InChI=1S/C10H13NO3/c1-2-14-10(13)9(11)7-4-3-5-8(12)6-7/h3-6,9,12H,2,11H2,1H3
• InChIKey: UROAXDAUPFMYOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-2-(3-hydroxyphenyl)acetate
• IUPAC Traditional name: ethyl 2-amino-2-(3-hydroxyphenyl)acetate
• Synonyms: ethyl 2-amino-2-(3-hydroxyphenyl)acetate

Database IDs

• MDL Number: MFCD12151785
• PubChem SID: 180670775
• PubChem CID: 10125131

CALCULATED PROPERTIES

• Acid pKa: 9.375283
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.09642958
• LogD (pH = 7.4): 0.94759375
• Log P: 0.9880905
• Molar Refractivity: 51.8599 cm^3
• Polarizability: 20.591751 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 0.639

Product Information

• Purity: 95%