1-(2-hydroxyethyl)azepan-2-one

• ChemBase ID: 265870
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: N1(C(=O)CCCCC1)CCO
• Canonical SMILES: OCCN1CCCCCC1=O
• InChI: InChI=1S/C8H15NO2/c10-7-6-9-5-3-1-2-4-8(9)11/h10H,1-7H2
• InChIKey: KZJHLERAPCHKAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12186723
• PubChem SID: 164321780
• PubChem CID: 181752

CALCULATED PROPERTIES

• Acid pKa: 15.574262
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.15689865
• LogD (pH = 7.4): -0.15689793
• Log P: -0.15689792
• Molar Refractivity: 42.6489 cm^3
• Polarizability: 16.582787 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.298

Product Information

• Purity: 95%