2-(5-bromo-1H-indol-3-yl)ethan-1-aminium chloride

• ChemBase ID: 302588
• Molecular Formular: C10H12BrClN2
• Molecular Mass: 275.57268
• Monoisotopic Mass: 273.98723807
• SMILES: c1cc2c(cc1Br)c(c[nH]2)CC[NH3+].[Cl-]
• Canonical SMILES: [NH3+]CCc1c[nH]c2c1cc(Br)cc2.[Cl-]
• InChI: InChI=1S/C10H11BrN2.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: QUPXCOYSKSUJPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-1H-indol-3-yl)ethan-1-aminium chloride
• IUPAC Traditional name: 2-(5-bromo-1H-indol-3-yl)ethanaminium chloride
• Synonyms: 5-Bromotryptamine hydrochloride; 5-溴β-吲哚基乙胺.盐酸盐

Database IDs

• CAS Number: 81868-12-4
• EC Number: 000-000-0
• MDL Number: MFCD00152022
• Beilstein Number: 3728224

CALCULATED PROPERTIES

• Acid pKa: 17.08341
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): -0.7512335
• LogD (pH = 7.4): 0.0011160956
• Log P: 2.2551901
• Molar Refractivity: 69.2885 cm^3
• Polarizability: 23.269096 Å^3
• Polar Surface Area: 43.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 274°C dec.

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%