(2-bromo-5-methoxyphenyl)methanamine hydrochloride

• ChemBase ID: 259969
• Molecular Formular: C8H11BrClNO
• Molecular Mass: 252.53604
• Monoisotopic Mass: 250.97125366
• SMILES: c1(c(ccc(c1)OC)Br)CN.Cl
• Canonical SMILES: COc1ccc(c(c1)CN)Br.Cl
• InChI: InChI=1S/C8H10BrNO.ClH/c1-11-7-2-3-8(9)6(4-7)5-10;/h2-4H,5,10H2,1H3;1H
• InChIKey: DAWUKXMJWDGEFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromo-5-methoxyphenyl)methanamine hydrochloride
• IUPAC Traditional name: (2-bromo-5-methoxyphenyl)methanamine hydrochloride
• Synonyms: (2-bromo-5-methoxyphenyl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD11045216
• PubChem SID: 164315879
• PubChem CID: 42948932

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.238046
• LogD (pH = 7.4): -0.07014137
• Log P: 1.7100956
• Molar Refractivity: 48.6174 cm^3
• Polarizability: 18.987745 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 2.016

Product Information

• Purity: 95%