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

• ChemBase ID: 171623
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: c1ccc2c(c1)c(c[nH]2)C(N)C(=O)OC
• Canonical SMILES: COC(=O)C(c1c[nH]c2c1cccc2)N
• InChI: InChI=1S/C11H12N2O2/c1-15-11(14)10(12)8-6-13-9-5-3-2-4-7(8)9/h2-6,10,13H,12H2,1H3
• InChIKey: BFIGWERHCJBNBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-2-(1H-indol-3-yl)acetate
• IUPAC Traditional name: methyl 2-amino-2-(1H-indol-3-yl)acetate
• Synonyms: α-Amino-1H-indole-3-acetic acid, methyl ester; D,L-3-Indolylglycine Methyl Ester

Database IDs

• CAS Number: 110317-48-1
• PubChem SID: 164227533
• PubChem CID: 5220468

CALCULATED PROPERTIES

• Acid pKa: 14.805055
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.36014405
• LogD (pH = 7.4): 0.91774106
• Log P: 1.0336099
• Molar Refractivity: 56.2169 cm^3
• Polarizability: 23.348995 Å^3
• Polar Surface Area: 68.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White Solid
• Melting Point: 108-109°C

Safety Information

• Storage Condition: -20°C Freezer