3-amino-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 813133
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: C(=O)(CC(c1c[nH]c2c1cccc2)N)O
• Canonical SMILES: OC(=O)CC(c1c[nH]c2c1cccc2)N
• InChI: InChI=1S/C11H12N2O2/c12-9(5-11(14)15)8-6-13-10-4-2-1-3-7(8)10/h1-4,6,9,13H,5,12H2,(H,14,15)
• InChIKey: VCQANZIIRHWOIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(1H-indol-3-yl)propanoic acid
• Synonyms: 3-AMINO-3-(1H-INDOL-3-YL)PROPANOIC ACID

Database IDs

• CAS Number: 5814-94-8

CALCULATED PROPERTIES

• Acid pKa: 4.1224446
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.3046321
• LogD (pH = 7.4): -1.2909222
• Log P: -1.2906861
• Molar Refractivity: 56.0721 cm^3
• Polarizability: 23.090319 Å^3
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%