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

• ChemBase ID: 100544
• Molecular Formular: C10H11FN2
• Molecular Mass: 178.2061432
• Monoisotopic Mass: 178.09062658
• SMILES: [nH]1cc(c2c1cc(cc2)F)CCN
• Canonical SMILES: NCCc1c[nH]c2c1ccc(c2)F
• InChI: InChI=1S/C10H11FN2/c11-8-1-2-9-7(3-4-12)6-13-10(9)5-8/h1-2,5-6,13H,3-4,12H2
• InChIKey: BQTOKMYKZPCPRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-fluoro-1H-indol-3-yl)ethan-1-amine
• IUPAC Traditional name: 2-(6-fluoro-1H-indol-3-yl)ethanamine
• Synonyms: 6-Fluorotryptamine; 2-(6-Fluoro-1H-indol-3-yl)ethylamine; 3-(2-Aminoethyl)-6-fluoro-1H-indole; 6-Fluorotryptamine; 2-(6-fluoro-1H-indol-3-yl)ethan-1-amine; 6-FLUOROTRYPTAMINE; 6-氟色氨酸

Database IDs

• CAS Number: 575-85-9
• MDL Number: MFCD00044761
• PubChem SID: 162087729; 24894927
• PubChem CID: 854024

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: 74 - 76°C; 75-77°C
• Hydrophobicity(logP): 1.734

Safety Information

• Storage Condition: 0°C, Desiccate, Protect from light
• Storage Warning: Irritant/Light Sensitive/Store under Argon/Store at -20°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥99%; 95%; 98%

DETAILS

MP Biomedicals - 02158153

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