2-(4-aminooxan-4-yl)acetamide hydrochloride

• ChemBase ID: 286545
• Molecular Formular: C7H15ClN2O2
• Molecular Mass: 194.6592
• Monoisotopic Mass: 194.08220541
• SMILES: C(C(=O)N)C1(N)CCOCC1.Cl
• Canonical SMILES: NC(=O)CC1(N)CCOCC1.Cl
• InChI: InChI=1S/C7H14N2O2.ClH/c8-6(10)5-7(9)1-3-11-4-2-7;/h1-5,9H2,(H2,8,10);1H
• InChIKey: ZYWRMEIILKWVDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminooxan-4-yl)acetamide hydrochloride
• IUPAC Traditional name: 2-(4-aminooxan-4-yl)acetamide hydrochloride
• Synonyms: 2-(4-aminooxan-4-yl)acetamide hydrochloride

Database IDs

• MDL Number: MFCD22056495
• PubChem SID: 180672076
• PubChem CID: 72108557

CALCULATED PROPERTIES

• Acid pKa: 16.469769
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.822108
• LogD (pH = 7.4): -3.897238
• Log P: -1.8324506
• Molar Refractivity: 40.8901 cm^3
• Polarizability: 16.35 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): -1.932

Product Information

• Purity: 95%