2-(5-fluoro-1H-indol-3-yl)ethan-1-amine hydrochloride

• ChemBase ID: 34024
• Molecular Formular: C10H12ClFN2
• Molecular Mass: 214.6670832
• Monoisotopic Mass: 214.06730429
• SMILES: c1(ccc2c(c1)c(c[nH]2)CCN)F.Cl
• Canonical SMILES: NCCc1c[nH]c2c1cc(F)cc2.Cl
• InChI: InChI=1S/C10H11FN2.ClH/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10;/h1-2,5-6,13H,3-4,12H2;1H
• InChIKey: YZAWADGJXKCLTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-fluoro-1H-indol-3-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(5-fluoro-1H-indol-3-yl)ethanamine hydrochloride
• Synonyms: 2-(5-Fluoro-1H-indol-3-yl)ethanamine hydrochloride; 5-Fluorotryptamine hydrochloride; 2-(5-Fluoro-1H-indol-3-yl)ethylamine hydrochloride; 3-(2-Aminoethyl)-5-fluoro-1H-indole hydrochloride; 5-Fluorotryptamine hydrochloride; 5-FluorotryptaMinehydrochloride; 5-FLUOROTRYPTAMINE HYDROCHLORIDE

Database IDs

• CAS Number: 2711-58-2
• EC Number: 220-307-5
• MDL Number: MFCD00051081
• PubChem SID: 160997331; 24894924
• PubChem CID: 197774

CALCULATED PROPERTIES

• Acid pKa: 17.214602
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.3780738
• LogD (pH = 7.4): -0.63605917
• Log P: 1.6291394
• Molar Refractivity: 50.5893 cm^3
• Polarizability: 20.316616 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 277-283°C

Safety Information

• Storage Condition: 0°C, Protect from light
• Storage Warning: IRRITANT; Irritant/Store at -20°C
• RTECS: NL4055600
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 95+%; 98%
• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds

DETAILS

MP Biomedicals - 02158152

Hydrochloride