ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate hydrochloride

• ChemBase ID: 247418
• Molecular Formular: C11H16ClNO4
• Molecular Mass: 261.70204
• Monoisotopic Mass: 261.07678568
• SMILES: C(=O)([C@H](Cc1cc(c(cc1)O)O)N)OCC.Cl
• Canonical SMILES: CCOC(=O)[C@H](Cc1ccc(c(c1)O)O)N.Cl
• InChI: InChI=1S/C11H15NO4.ClH/c1-2-16-11(15)8(12)5-7-3-4-9(13)10(14)6-7;/h3-4,6,8,13-14H,2,5,12H2,1H3;1H/t8-;/m0./s1
• InChIKey: CVQFXVIIFKVRCK-QRPNPIFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate hydrochloride
• IUPAC Traditional name: etilevodopa hydrochloride
• Synonyms: ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate hydrochloride

Database IDs

• PubChem SID: 164303328
• PubChem CID: 12485237

CALCULATED PROPERTIES

• Acid pKa: 9.287383
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.5021805
• LogD (pH = 7.4): 0.8299612
• Log P: 0.97318643
• Molar Refractivity: 58.5958 cm^3
• Polarizability: 23.064383 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.244

Product Information

• Purity: 95%