methyl 2-amino-3-(1H-indol-3-yl)propanoate

• ChemBase ID: 815875
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: C(=O)(C(Cc1c[nH]c2c1cccc2)N)OC
• Canonical SMILES: COC(=O)C(Cc1c[nH]c2c1cccc2)N
• InChI: InChI=1S/C12H14N2O2/c1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11/h2-5,7,10,14H,6,13H2,1H3
• InChIKey: KCUNTYMNJVXYKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-3-(1H-indol-3-yl)propanoate
• IUPAC Traditional name: methyl 2-amino-3-(1H-indol-3-yl)propanoate
• Synonyms: METHYL 2-AMINO-3-(1H-INDOL-3-YL)PROPANOATE

Database IDs

• CAS Number: 7303-49-3

CALCULATED PROPERTIES

• Acid pKa: 16.14567
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.10108825
• LogD (pH = 7.4): 1.1988137
• Log P: 1.3222711
• Molar Refractivity: 60.9719 cm^3
• Polarizability: 25.196924 Å^3
• Polar Surface Area: 68.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%