2-(1H-indol-5-yl)ethan-1-amine

• ChemBase ID: 291853
• Molecular Formular: C10H12N2
• Molecular Mass: 160.21568
• Monoisotopic Mass: 160.10004839
• SMILES: NCCc1cc2c([nH]cc2)cc1
• Canonical SMILES: NCCc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C10H12N2/c11-5-3-8-1-2-10-9(7-8)4-6-12-10/h1-2,4,6-7,12H,3,5,11H2
• InChIKey: ALEWOQWOFUSKHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-5-yl)ethan-1-amine
• IUPAC Traditional name: 2-(1H-indol-5-yl)ethanamine
• Synonyms: 2-(1H-Indol-5-yl)ethanamine

Database IDs

• CAS Number: 21005-60-7
• MDL Number: MFCD08448752
• PubChem SID: 180677384
• PubChem CID: 17221102

CALCULATED PROPERTIES

• Acid pKa: 16.630201
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.5222102
• LogD (pH = 7.4): -0.79968345
• Log P: 1.4864374
• Molar Refractivity: 50.3729 cm^3
• Polarizability: 20.771942 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%