4-(hydroxymethyl)azepan-4-ol

• ChemBase ID: 309228
• Molecular Formular: C7H15NO2
• Molecular Mass: 145.1995
• Monoisotopic Mass: 145.11027873
• SMILES: N1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCNCCC1
• InChI: InChI=1S/C7H15NO2/c9-6-7(10)2-1-4-8-5-3-7/h8-10H,1-6H2
• InChIKey: MKPXURNJQSOPIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)azepan-4-ol
• IUPAC Traditional name: 4-(hydroxymethyl)azepan-4-ol
• Synonyms: 4-(hydroxymethyl)-4-azepanol

Database IDs

• MDL Number: MFCD18917059

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.3306065
• LogD (pH = 7.4): -3.480351
• Log P: -1.1237895
• Molar Refractivity: 39.2442 cm^3
• Polarizability: 15.66981 Å^3
• Polar Surface Area: 52.49 Å^2