1-(2-aminoethyl)azepan-2-one hydrobromide

• ChemBase ID: 263573
• Molecular Formular: C8H17BrN2O
• Molecular Mass: 237.13738
• Monoisotopic Mass: 236.05242517
• SMILES: N1(C(=O)CCCCC1)CCN.Br
• Canonical SMILES: NCCN1CCCCCC1=O.Br
• InChI: InChI=1S/C8H16N2O.BrH/c9-5-7-10-6-3-1-2-4-8(10)11;/h1-7,9H2;1H
• InChIKey: IDFIEAOODDATLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)azepan-2-one hydrobromide
• IUPAC Traditional name: 1-(2-aminoethyl)azepan-2-one hydrobromide
• Synonyms: 1-(2-aminoethyl)azepan-2-one hydrobromide

Database IDs

• MDL Number: MFCD13196122
• PubChem SID: 164319483
• PubChem CID: 45792377

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.2040489
• LogD (pH = 7.4): -2.0043914
• Log P: -0.2637797
• Molar Refractivity: 44.3064 cm^3
• Polarizability: 17.470844 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 0.375

Product Information

• Purity: 95%