4-(3-bromophenyl)oxan-4-amine hydrochloride

• ChemBase ID: 263091
• Molecular Formular: C11H15BrClNO
• Molecular Mass: 292.5999
• Monoisotopic Mass: 291.00255379
• SMILES: C1(c2cc(Br)ccc2)(N)CCOCC1.Cl
• Canonical SMILES: Brc1cccc(c1)C1(N)CCOCC1.Cl
• InChI: InChI=1S/C11H14BrNO.ClH/c12-10-3-1-2-9(8-10)11(13)4-6-14-7-5-11;/h1-3,8H,4-7,13H2;1H
• InChIKey: PEPZIQCJVWKVNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-bromophenyl)oxan-4-amine hydrochloride
• IUPAC Traditional name: 4-(3-bromophenyl)oxan-4-amine hydrochloride
• Synonyms: 4-(3-bromophenyl)oxan-4-amine hydrochloride

Database IDs

• MDL Number: MFCD13195968
• PubChem SID: 164319001
• PubChem CID: 45792240

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2586732
• LogD (pH = 7.4): -0.5763377
• Log P: 1.7527217
• Molar Refractivity: 60.5193 cm^3
• Polarizability: 23.760044 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 314 - 316°C
• Hydrophobicity(logP): 1.579

Product Information

• Purity: 95%