ethyl 2-amino-3-hydroxy-3-phenylpropanoate hydrochloride

• ChemBase ID: 12574
• Molecular Formular: C11H16ClNO3
• Molecular Mass: 245.70264
• Monoisotopic Mass: 245.08187106
• SMILES: c1cccc(c1)C(C(C(=O)OCC)N)O.Cl
• Canonical SMILES: CCOC(=O)C(C(c1ccccc1)O)N.Cl
• InChI: InChI=1S/C11H15NO3.ClH/c1-2-15-11(14)9(12)10(13)8-6-4-3-5-7-8;/h3-7,9-10,13H,2,12H2,1H3;1H
• InChIKey: PKHKERPKLCPPGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-3-hydroxy-3-phenylpropanoate hydrochloride
• IUPAC Traditional name: ethyl 2-amino-3-hydroxy-3-phenylpropanoate hydrochloride
• Synonyms: 2-Amino-3-hydroxy-3-phenyl-propionic acid ethyl ester hydrochloride

Database IDs

• MDL Number: MFCD00508192
• PubChem SID: 160975881
• PubChem CID: 12748096

CALCULATED PROPERTIES

• Acid pKa: 13.620059
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.30474383
• LogD (pH = 7.4): 0.61810297
• Log P: 0.6613209
• Molar Refractivity: 55.8415 cm^3
• Polarizability: 22.44466 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false