2-(2-amino-5-ethoxyphenyl)acetic acid

• ChemBase ID: 84892
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: O=C(Cc1c(ccc(c1)OCC)N)O
• Canonical SMILES: CCOc1ccc(c(c1)CC(=O)O)N
• InChI: InChI=1S/C10H13NO3/c1-2-14-8-3-4-9(11)7(5-8)6-10(12)13/h3-5H,2,6,11H2,1H3,(H,12,13)
• InChIKey: FMDYSVYJEDAXHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-5-ethoxyphenyl)acetic acid
• IUPAC Traditional name: (2-amino-5-ethoxyphenyl)acetic acid
• Synonyms: 2-Amino-5-ethoxyphenylacetic acid

Database IDs

• MDL Number: MFCD09753798
• PubChem SID: 162072008
• PubChem CID: 29940620

CALCULATED PROPERTIES

• Acid pKa: 3.3672686
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.29792997
• LogD (pH = 7.4): -1.9250567
• Log P: 0.103227206
• Molar Refractivity: 53.2778 cm^3
• Polarizability: 20.040033 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true