(4-aminooxan-4-yl)methanol

• ChemBase ID: 63872
• Molecular Formular: C6H13NO2
• Molecular Mass: 131.17292
• Monoisotopic Mass: 131.09462866
• SMILES: C1(CO)(CCOCC1)N
• Canonical SMILES: OCC1(N)CCOCC1
• InChI: InChI=1S/C6H13NO2/c7-6(5-8)1-3-9-4-2-6/h8H,1-5,7H2
• InChIKey: GICNBHGJGXBSBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-aminooxan-4-yl)methanol
• IUPAC Traditional name: (4-aminooxan-4-yl)methanol
• Synonyms: (4-aminooxan-4-yl)methanol; (4-aminotetrahydro-2H-pyran-4-yl)methanol; (4-Amino-tetrahydro-2H-pyran-4-yl)methanol

Database IDs

• CAS Number: 720706-20-7
• MDL Number: MFCD04115578
• PubChem SID: 162029611
• PubChem CID: 18316484

CALCULATED PROPERTIES

• Acid pKa: 14.776849
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.4489884
• LogD (pH = 7.4): -3.891505
• 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

• Hydrophobicity(logP): -1.673

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%