2-amino-3-(4-bromo-1H-indol-3-yl)propanoic acid hydrochloride

• ChemBase ID: 243306
• Molecular Formular: C11H12BrClN2O2
• Molecular Mass: 319.58218
• Monoisotopic Mass: 317.97706731
• SMILES: c1(c2c([nH]c1)cccc2Br)CC(C(=O)O)N.Cl
• Canonical SMILES: OC(=O)C(Cc1c[nH]c2c1c(Br)ccc2)N.Cl
• InChI: InChI=1S/C11H11BrN2O2.ClH/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16;/h1-3,5,8,14H,4,13H2,(H,15,16);1H
• InChIKey: SFXYTOLDAIQWCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(4-bromo-1H-indol-3-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 2-amino-3-(4-bromo-1H-indol-3-yl)propanoic acid hydrochloride
• Synonyms: 2-amino-3-(4-bromo-1H-indol-3-yl)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD22578643
• PubChem SID: 164299216
• PubChem CID: 71757221

CALCULATED PROPERTIES

• Acid pKa: 1.5137025
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.3174457
• LogD (pH = 7.4): -0.32163107
• Log P: -0.31748915
• Molar Refractivity: 63.8256 cm^3
• Polarizability: 25.846884 Å^3
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): -0.535

Product Information

• Purity: 95%