2-amino-1-(1H-indol-3-yl)ethan-1-one hydrochloride

• ChemBase ID: 815940
• Molecular Formular: C10H11ClN2O
• Molecular Mass: 210.66014
• Monoisotopic Mass: 210.05599066
• SMILES: Cl.NCC(=O)c1c[nH]c2c1cccc2
• Canonical SMILES: NCC(=O)c1c[nH]c2c1cccc2.Cl
• InChI: InChI=1S/C10H10N2O.ClH/c11-5-10(13)8-6-12-9-4-2-1-3-7(8)9;/h1-4,6,12H,5,11H2;1H
• InChIKey: TXZGPHYYERYJNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(1H-indol-3-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-(1H-indol-3-yl)ethanone hydrochloride
• Synonyms: 2-(1H-INDOL-3-YL)-2-OXO-ETHYLAMINE HCL

Database IDs

• CAS Number: 53552-11-7

CALCULATED PROPERTIES

• Acid pKa: 13.198387
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0413746
• LogD (pH = 7.4): 0.4682781
• Log P: 0.70552546
• Molar Refractivity: 50.907 cm^3
• Polarizability: 20.837154 Å^3
• Polar Surface Area: 58.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%