4-(3-aminopropyl)phenol hydrobromide

• ChemBase ID: 276646
• Molecular Formular: C9H14BrNO
• Molecular Mass: 232.11756
• Monoisotopic Mass: 231.02587607
• SMILES: c1(ccc(cc1)CCCN)O.Br
• Canonical SMILES: NCCCc1ccc(cc1)O.Br
• InChI: InChI=1S/C9H13NO.BrH/c10-7-1-2-8-3-5-9(11)6-4-8;/h3-6,11H,1-2,7,10H2;1H
• InChIKey: WVQGQGNVRPUYBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-aminopropyl)phenol hydrobromide
• IUPAC Traditional name: 4-(3-aminopropyl)phenol hydrobromide
• Synonyms: 4-(3-aminopropyl)phenol hydrobromide

Database IDs

• MDL Number: MFCD19380075
• PubChem SID: 164332556
• PubChem CID: 11499608

CALCULATED PROPERTIES

• Acid pKa: 10.493259
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.490587
• LogD (pH = 7.4): -0.9523337
• Log P: 1.0536999
• Molar Refractivity: 45.8683 cm^3
• Polarizability: 17.916368 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 1.145

Product Information

• Purity: 95%