(1H-indol-2-yl)methanamine hydrochloride

• ChemBase ID: 806651
• Molecular Formular: C9H11ClN2
• Molecular Mass: 182.65004
• Monoisotopic Mass: 182.06107604
• SMILES: Cl.NCc1cc2ccccc2[nH]1
• Canonical SMILES: NCc1cc2c([nH]1)cccc2.Cl
• InChI: InChI=1S/C9H10N2.ClH/c10-6-8-5-7-3-1-2-4-9(7)11-8;/h1-5,11H,6,10H2;1H
• InChIKey: OOENXMOJCVOPPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-indol-2-yl)methanamine hydrochloride
• IUPAC Traditional name: 1H-indol-2-ylmethanamine hydrochloride
• Synonyms: C-(1H-INDOL-2-YL)-METHYLAMINE HYDROCHLORIDE

Database IDs

• CAS Number: 21109-25-1

CALCULATED PROPERTIES

• Acid pKa: 15.670902
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.7858034
• LogD (pH = 7.4): -0.4693597
• Log P: 1.1177773
• Molar Refractivity: 45.4954 cm^3
• Polarizability: 19.009245 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%