4-(aminomethyl)oxan-4-ol hydrochloride

• ChemBase ID: 289103
• Molecular Formular: C6H14ClNO2
• Molecular Mass: 167.63386
• Monoisotopic Mass: 167.07130637
• SMILES: OC1(CN)CCOCC1.Cl
• Canonical SMILES: NCC1(O)CCOCC1.Cl
• InChI: InChI=1S/C6H13NO2.ClH/c7-5-6(8)1-3-9-4-2-6;/h8H,1-5,7H2;1H
• InChIKey: ILUSBJDVXKZYEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 666261-01-4
• PubChem SID: 180674634
• PubChem CID: 57345814

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

Product Information

• Purity: 95%; 97%