4-(aminomethyl)oxane-4-carboxamide

• ChemBase ID: 256743
• Molecular Formular: C7H14N2O2
• Molecular Mass: 158.19826
• Monoisotopic Mass: 158.1055277
• SMILES: C1(C(=O)N)(CN)CCOCC1
• Canonical SMILES: NCC1(CCOCC1)C(=O)N
• InChI: InChI=1S/C7H14N2O2/c8-5-7(6(9)10)1-3-11-4-2-7/h1-5,8H2,(H2,9,10)
• InChIKey: XXPGVMATNNHWMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)oxane-4-carboxamide
• IUPAC Traditional name: 4-(aminomethyl)oxane-4-carboxamide
• Synonyms: 4-(aminomethyl)tetrahydro-2H-pyran-4-carboxamide

Database IDs

• MDL Number: MFCD11099461
• PubChem SID: 164312653
• PubChem CID: 39869630

CALCULATED PROPERTIES

• Acid pKa: 16.36515
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.381623
• LogD (pH = 7.4): -3.1836336
• Log P: -1.4409212
• Molar Refractivity: 41.1498 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: 113 - 115°C
• Hydrophobicity(logP): -1.932

Product Information

• Purity: 95%