3-[3-amino-4-(2-methoxyethoxy)phenyl]propanoic acid

• ChemBase ID: 84154
• Molecular Formular: C12H17NO4
• Molecular Mass: 239.26768
• Monoisotopic Mass: 239.11575803
• SMILES: O=C(CCc1ccc(c(c1)N)OCCOC)O
• Canonical SMILES: COCCOc1ccc(cc1N)CCC(=O)O
• InChI: InChI=1S/C12H17NO4/c1-16-6-7-17-11-4-2-9(8-10(11)13)3-5-12(14)15/h2,4,8H,3,5-7,13H2,1H3,(H,14,15)
• InChIKey: MWONQOYWLONRHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-amino-4-(2-methoxyethoxy)phenyl]propanoic acid
• IUPAC Traditional name: 3-[3-amino-4-(2-methoxyethoxy)phenyl]propanoic acid
• Synonyms: 3-[3-amino-4-(2-methoxyethoxy)phenyl]propanoic acid

Database IDs

• CAS Number: 284665-32-3
• MDL Number: MFCD00207119
• PubChem SID: 162071270
• PubChem CID: 2781544

CALCULATED PROPERTIES

• Acid pKa: 3.370697
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.2896013
• LogD (pH = 7.4): -1.9259695
• Log P: 0.16339028
• Molar Refractivity: 64.1737 cm^3
• Polarizability: 24.433622 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%