2-amino-4-(azepan-1-ylmethyl)phenol dihydrobromide

• ChemBase ID: 268671
• Molecular Formular: C13H22Br2N2O
• Molecular Mass: 382.13458
• Monoisotopic Mass: 380.00988733
• SMILES: N1(Cc2cc(c(cc2)O)N)CCCCCC1.Br.Br
• Canonical SMILES: Oc1ccc(cc1N)CN1CCCCCC1.Br.Br
• InChI: InChI=1S/C13H20N2O.2BrH/c14-12-9-11(5-6-13(12)16)10-15-7-3-1-2-4-8-15;;/h5-6,9,16H,1-4,7-8,10,14H2;2*1H
• InChIKey: PLZTUKZCJAXJKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(azepan-1-ylmethyl)phenol dihydrobromide
• IUPAC Traditional name: 2-amino-4-(azepan-1-ylmethyl)phenol dihydrobromide
• Synonyms: 2-amino-4-(azepan-1-ylmethyl)phenol dihydrobromide

Database IDs

• MDL Number: MFCD16622181
• PubChem SID: 164324581
• PubChem CID: 47003390

CALCULATED PROPERTIES

• Acid pKa: 10.362131
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2947462
• LogD (pH = 7.4): 0.041895077
• Log P: 1.7901968
• Molar Refractivity: 68.025 cm^3
• Polarizability: 25.765982 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.204

Product Information

• Purity: 95%