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

• ChemBase ID: 132241
• Molecular Formular: C13H17ClN2O2
• Molecular Mass: 268.73928
• Monoisotopic Mass: 268.09785547
• SMILES: CCOC(=O)C(Cc1c[nH]c2c1cccc2)N.Cl
• Canonical SMILES: CCOC(=O)C(Cc1c[nH]c2c1cccc2)N.Cl
• InChI: InChI=1S/C13H16N2O2.ClH/c1-2-17-13(16)11(14)7-9-8-15-12-6-4-3-5-10(9)12;/h3-6,8,11,15H,2,7,14H2,1H3;1H
• InChIKey: PESYCVVSLYSXAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6519-67-1
• MDL Number: MFCD00067553
• PubChem SID: 24899932; 162226518
• PubChem CID: 11173230

CALCULATED PROPERTIES

• Acid pKa: 16.14567
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.25603005
• LogD (pH = 7.4): 1.5557034
• Log P: 1.679079
• Molar Refractivity: 65.7205 cm^3
• Polarizability: 27.042406 Å^3
• Polar Surface Area: 68.11 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: -20°C