ethyl 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate hydrochloride

• ChemBase ID: 130949
• Molecular Formular: C13H17ClN2O3
• Molecular Mass: 284.73868
• Monoisotopic Mass: 284.09277009
• SMILES: CCOC(=O)C(Cc1c[nH]c2c1cc(cc2)O)N.Cl
• Canonical SMILES: CCOC(=O)C(Cc1c[nH]c2c1cc(O)cc2)N.Cl
• InChI: InChI=1S/C13H16N2O3.ClH/c1-2-18-13(17)11(14)5-8-7-15-12-4-3-9(16)6-10(8)12;/h3-4,6-7,11,15-16H,2,5,14H2,1H3;1H
• InChIKey: ZPSOVZKVIHRWEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate hydrochloride
• IUPAC Traditional name: ethyl 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate hydrochloride
• Synonyms: 5-Hydroxy-DL-tryptophan ethyl ester hydrochloride

Database IDs

• CAS Number: 103404-89-3
• MDL Number: MFCD00070408
• PubChem SID: 162225227; 24895822
• PubChem CID: 16219488

CALCULATED PROPERTIES

• Acid pKa: 9.557242
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.06853698
• LogD (pH = 7.4): 1.2435989
• Log P: 1.3755138
• Molar Refractivity: 67.7014 cm^3
• Polarizability: 27.627829 Å^3
• Polar Surface Area: 88.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C