[4-(aminomethyl)oxan-4-yl]methanol

• ChemBase ID: 57200
• Molecular Formular: C7H15NO2
• Molecular Mass: 145.1995
• Monoisotopic Mass: 145.11027873
• SMILES: C1COCCC1(CO)CN
• Canonical SMILES: NCC1(CO)CCOCC1
• InChI: InChI=1S/C7H15NO2/c8-5-7(6-9)1-3-10-4-2-7/h9H,1-6,8H2
• InChIKey: HVINWRIEIUOYJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(aminomethyl)oxan-4-yl]methanol
• IUPAC Traditional name: [4-(aminomethyl)oxan-4-yl]methanol
• Synonyms: [4-(aminomethyl)oxan-4-yl]methanol; [4-(Aminomethyl)tetrahydro-2H-pyran-4-yl]methanol

Database IDs

• CAS Number: 959238-22-3
• MDL Number: MFCD09864391
• PubChem SID: 162061963
• PubChem CID: 22379474

CALCULATED PROPERTIES

• Acid pKa: 15.064245
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.098065
• LogD (pH = 7.4): -3.1898706
• Log P: -1.1064423
• Molar Refractivity: 39.3851 cm^3
• Polarizability: 15.740703 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): -1.245

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%