methyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate

• ChemBase ID: 285085
• Molecular Formular: C12H13BrN2O2
• Molecular Mass: 297.14782
• Monoisotopic Mass: 296.01603967
• SMILES: c1(c2c([nH]c1)ccc(c2)Br)CC(C(=O)OC)N
• Canonical SMILES: COC(=O)C(Cc1c[nH]c2c1cc(Br)cc2)N
• InChI: InChI=1S/C12H13BrN2O2/c1-17-12(16)10(14)4-7-6-15-11-3-2-8(13)5-9(7)11/h2-3,5-6,10,15H,4,14H2,1H3
• InChIKey: WLAQXNVMSYAGLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate
• IUPAC Traditional name: methyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate
• Synonyms: methyl 2-amino-3-(5-bromo-1H-indol-3-yl)propanoate

Database IDs

• MDL Number: MFCD09756721
• PubChem SID: 180670616
• PubChem CID: 14728699

CALCULATED PROPERTIES

• Acid pKa: 16.055454
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6701726
• LogD (pH = 7.4): 1.9682252
• Log P: 2.0910237
• Molar Refractivity: 68.5947 cm^3
• Polarizability: 27.909191 Å^3
• Polar Surface Area: 68.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 2.0

Product Information

• Purity: 95%