2-(4-aminooxan-4-yl)ethan-1-ol

• ChemBase ID: 238898
• Molecular Formular: C7H15NO2
• Molecular Mass: 145.1995
• Monoisotopic Mass: 145.11027873
• SMILES: C1(N)(CCO)CCOCC1
• Canonical SMILES: OCCC1(N)CCOCC1
• InChI: InChI=1S/C7H15NO2/c8-7(1-4-9)2-5-10-6-3-7/h9H,1-6,8H2
• InChIKey: ZEOHKGSTISGGDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminooxan-4-yl)ethan-1-ol
• IUPAC Traditional name: 2-(4-aminooxan-4-yl)ethanol
• Synonyms: 2-(4-aminooxan-4-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD21184462
• PubChem SID: 164294808
• PubChem CID: 65240250

CALCULATED PROPERTIES

• Acid pKa: 15.915361
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.395194
• LogD (pH = 7.4): -3.992036
• Log P: -1.3706464
• Molar Refractivity: 39.4416 cm^3
• Polarizability: 15.740703 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.335

Product Information

• Purity: 95%