[5-(4-bromophenyl)furan-2-yl]methanamine hydrochloride

• ChemBase ID: 252554
• Molecular Formular: C11H11BrClNO
• Molecular Mass: 288.56814
• Monoisotopic Mass: 286.97125366
• SMILES: c1(oc(cc1)CN)c1ccc(cc1)Br.Cl
• Canonical SMILES: NCc1ccc(o1)c1ccc(cc1)Br.Cl
• InChI: InChI=1S/C11H10BrNO.ClH/c12-9-3-1-8(2-4-9)11-6-5-10(7-13)14-11;/h1-6H,7,13H2;1H
• InChIKey: LBBIBHSAEGHVEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(4-bromophenyl)furan-2-yl]methanamine hydrochloride
• IUPAC Traditional name: [5-(4-bromophenyl)furan-2-yl]methanamine hydrochloride
• Synonyms: [5-(4-bromophenyl)-2-furyl]methylamine hydrochloride

Database IDs

• CAS Number: 39169-94-3
• MDL Number: MFCD08518213
• PubChem SID: 164308464
• PubChem CID: 16344810

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.049451377
• LogD (pH = 7.4): 1.7395338
• Log P: 2.49524
• Molar Refractivity: 59.5588 cm^3
• Polarizability: 24.184252 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.231

Product Information

• Purity: 95%
• Salt Data: HCl