3-(4-aminophenoxy)propanoic acid hydrochloride

• ChemBase ID: 273757
• Molecular Formular: C9H12ClNO3
• Molecular Mass: 217.64948
• Monoisotopic Mass: 217.05057093
• SMILES: C(=O)(CCOc1ccc(N)cc1)O.Cl
• Canonical SMILES: OC(=O)CCOc1ccc(cc1)N.Cl
• InChI: InChI=1S/C9H11NO3.ClH/c10-7-1-3-8(4-2-7)13-6-5-9(11)12;/h1-4H,5-6,10H2,(H,11,12);1H
• InChIKey: WTINZKCLGODOCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-aminophenoxy)propanoic acid hydrochloride
• IUPAC Traditional name: 3-(4-aminophenoxy)propanoic acid hydrochloride
• Synonyms: 3-(4-aminophenoxy)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD18785554
• PubChem SID: 164329667
• PubChem CID: 54592920

CALCULATED PROPERTIES

• Acid pKa: 4.1735215
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.577905
• LogD (pH = 7.4): -2.215023
• Log P: -0.31016997
• Molar Refractivity: 48.0056 cm^3
• Polarizability: 18.211653 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.553

Product Information

• Purity: 95%