2-[2-(2-aminoethoxy)ethoxy]acetic acid

• ChemBase ID: 814674
• Molecular Formular: C6H13NO4
• Molecular Mass: 163.17172
• Monoisotopic Mass: 163.0844579
• SMILES: C(C(=O)O)OCCOCCN
• Canonical SMILES: NCCOCCOCC(=O)O
• InChI: InChI=1S/C6H13NO4/c7-1-2-10-3-4-11-5-6(8)9/h1-5,7H2,(H,8,9)
• InChIKey: RUVRGYVESPRHSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-aminoethoxy)ethoxy]acetic acid
• IUPAC Traditional name: [2-(2-aminoethoxy)ethoxy]acetic acid
• Synonyms: 2-(2-(2-aminoethoxy)ethoxy)acetic acid

Database IDs

• CAS Number: 134978-97-5

CALCULATED PROPERTIES

• Acid pKa: 3.7341838
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.5100265
• LogD (pH = 7.4): -3.5076118
• Log P: -3.5055206
• Molar Refractivity: 38.0904 cm^3
• Polarizability: 15.323924 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%