4-(aminomethyl)oxan-4-ol

• ChemBase ID: 69054
• Molecular Formular: C6H13NO2
• Molecular Mass: 131.17292
• Monoisotopic Mass: 131.09462866
• SMILES: C1CC(CCO1)(O)CN
• Canonical SMILES: NCC1(O)CCOCC1
• InChI: InChI=1S/C6H13NO2/c7-5-6(8)1-3-9-4-2-6/h8H,1-5,7H2
• InChIKey: CGPIFQOTBHKPNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)oxan-4-ol
• IUPAC Traditional name: 4-(aminomethyl)oxan-4-ol
• Synonyms: 4-(Aminomethyl)tetrahydro-2H-pyran-4-ol; 4-(aminomethyl)oxan-4-ol

Database IDs

• CAS Number: 783303-73-1
• MDL Number: MFCD01628294
• PubChem SID: 162034783
• PubChem CID: 43608754

CALCULATED PROPERTIES

• Acid pKa: 14.279656
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.4307146
• LogD (pH = 7.4): -3.6041758
• Log P: -1.4306061
• Molar Refractivity: 34.5762 cm^3
• Polarizability: 13.90578 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): -1.673

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%