2-(6-fluoro-1H-indol-3-yl)ethan-1-amine hydrochloride

• ChemBase ID: 71362
• Molecular Formular: C10H12ClFN2
• Molecular Mass: 214.6670832
• Monoisotopic Mass: 214.06730429
• SMILES: NCCc1c[nH]c2cc(ccc12)F.Cl
• Canonical SMILES: NCCc1c[nH]c2c1ccc(c2)F.Cl
• InChI: InChI=1S/C10H11FN2.ClH/c11-8-1-2-9-7(3-4-12)6-13-10(9)5-8;/h1-2,5-6,13H,3-4,12H2;1H
• InChIKey: ODVDIBHWTMTHOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-fluoro-1H-indol-3-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(6-fluoro-1H-indol-3-yl)ethanamine hydrochloride
• Synonyms: 6-Fluorotryptamine hydrochloride; 3-(2-Aminoethyl)-6-fluoroindole hydrochloride; 6-Fluorotryptamine hydrochloride; 2-(6-Fluoro-1H-indol-3-yl)ethanamine hydrochloride; 6-氟色氨酸 盐酸盐

Database IDs

• CAS Number: 55206-24-1
• EC Number: 259-533-4
• MDL Number: MFCD00012687
• PubChem SID: 162036952; 24888501
• PubChem CID: 3085078

CALCULATED PROPERTIES

• Acid pKa: 16.752924
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.3776542
• LogD (pH = 7.4): -0.6301146
• Log P: 1.6291394
• Molar Refractivity: 50.5893 cm^3
• Polarizability: 20.31664 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233-235 °C(lit.); 233-235°C; 233-236°C

Safety Information

• Storage Condition: 0°C
• Storage Warning: IRRITANT; Irritant/Light Sensitive/Store at -20°C
• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: 97%; 99%
• Empirical Formula (Hill Notation): C10H11FN2 · HCl

DETAILS

MP Biomedicals - 02158154

Hydrochloride

Sigma Aldrich - 860255

Packaging
500 mg in glass bottle
Application
Reactant for preparation of:
• Indole alkaloid drug candidates1