2-(5-bromo-2-methoxyphenyl)ethan-1-amine hydrobromide

• ChemBase ID: 6950
• Molecular Formular: C9H13Br2NO
• Molecular Mass: 311.01362
• Monoisotopic Mass: 308.93638804
• SMILES: c1(ccc(c(c1)CCN)OC)Br.Br
• Canonical SMILES: COc1ccc(cc1CCN)Br.Br
• InChI: InChI=1S/C9H12BrNO.BrH/c1-12-9-3-2-8(10)6-7(9)4-5-11;/h2-3,6H,4-5,11H2,1H3;1H
• InChIKey: NWMRUSBUYMGDSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-2-methoxyphenyl)ethan-1-amine hydrobromide
• IUPAC Traditional name: 2-(5-bromo-2-methoxyphenyl)ethanamine hydrobromide
• Synonyms: 5-Bromo-2-methoxyphenethylamine hydrobromide; 5-Bromo-2-methoxyphenethylamine hydrobromide; 5-溴-2-甲氧基苯乙胺 氢溴酸盐

Database IDs

• CAS Number: 206559-44-6
• MDL Number: MFCD00238752
• PubChem SID: 160970257; 24879851
• PubChem CID: 2757038

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0051312
• LogD (pH = 7.4): -0.22130144
• Log P: 1.9987568
• Molar Refractivity: 53.3724 cm^3
• Polarizability: 20.737993 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201-204 °C(lit.); 205-208°C

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: BrC6H3(OCH3)(CH2CH2NH2)·HBr