(3R)-3-amino-3-(2-ethoxyphenyl)propanoic acid hydrochloride

• ChemBase ID: 271141
• Molecular Formular: C11H16ClNO3
• Molecular Mass: 245.70264
• Monoisotopic Mass: 245.08187106
• SMILES: C([C@H](c1c(OCC)cccc1)N)C(=O)O.Cl
• Canonical SMILES: CCOc1ccccc1[C@@H](CC(=O)O)N.Cl
• InChI: InChI=1S/C11H15NO3.ClH/c1-2-15-10-6-4-3-5-8(10)9(12)7-11(13)14;/h3-6,9H,2,7,12H2,1H3,(H,13,14);1H/t9-;/m1./s1
• InChIKey: WGOFASPCLGEVAW-SBSPUUFOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-amino-3-(2-ethoxyphenyl)propanoic acid hydrochloride
• IUPAC Traditional name: (3R)-3-amino-3-(2-ethoxyphenyl)propanoic acid hydrochloride
• Synonyms: (3R)-3-amino-3-(2-ethoxyphenyl)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD17977085
• PubChem SID: 164327051
• PubChem CID: 50988253

CALCULATED PROPERTIES

• Acid pKa: 3.7460272
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1955914
• LogD (pH = 7.4): -1.19416
• Log P: -1.1913743
• Molar Refractivity: 56.1974 cm^3
• Polarizability: 22.251314 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.207

Product Information

• Purity: 95%