4-aminooxane-4-carboxamide

• ChemBase ID: 272776
• Molecular Formular: C6H12N2O2
• Molecular Mass: 144.17168
• Monoisotopic Mass: 144.08987763
• SMILES: C(=O)(C1(N)CCOCC1)N
• Canonical SMILES: NC(=O)C1(N)CCOCC1
• InChI: InChI=1S/C6H12N2O2/c7-5(9)6(8)1-3-10-4-2-6/h1-4,8H2,(H2,7,9)
• InChIKey: GIQLCQSZZQXKAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminooxane-4-carboxamide
• IUPAC Traditional name: 4-aminooxane-4-carboxamide
• Synonyms: 4-aminooxane-4-carboxamide

Database IDs

• MDL Number: MFCD12151795
• PubChem SID: 164328686
• PubChem CID: 50989581

CALCULATED PROPERTIES

• Acid pKa: 16.040722
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.5401163
• LogD (pH = 7.4): -3.0066462
• Log P: -1.765085
• Molar Refractivity: 36.3409 cm^3
• Polarizability: 14.520407 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): -2.339

Product Information

• Purity: 95%