2-(4-aminophenoxy)acetic acid hydrate

• ChemBase ID: 44650
• Molecular Formular: C8H11NO4
• Molecular Mass: 185.17724
• Monoisotopic Mass: 185.06880784
• SMILES: C(=O)(COc1ccc(N)cc1)O.O
• Canonical SMILES: OC(=O)COc1ccc(cc1)N.O
• InChI: InChI=1S/C8H9NO3.H2O/c9-6-1-3-7(4-2-6)12-5-8(10)11;/h1-4H,5,9H2,(H,10,11);1H2
• InChIKey: XCUFHVPQHNBKTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminophenoxy)acetic acid hydrate
• IUPAC Traditional name: 4-aminophenoxyacetic acid hydrate
• Synonyms: 2-(4-Aminophenoxy)acetic acid hydrate

Database IDs

• CAS Number: 2298-36-4
• MDL Number: MFCD08056702
• PubChem SID: 162049413
• PubChem CID: 518271

CALCULATED PROPERTIES

• Acid pKa: 3.6753325
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1772933
• LogD (pH = 7.4): -2.709922
• Log P: -0.74876136
• Molar Refractivity: 43.3062 cm^3
• Polarizability: 16.3818 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%