2-(oxan-2-yl)ethan-1-amine hydrochloride

• ChemBase ID: 64592
• Molecular Formular: C7H16ClNO
• Molecular Mass: 165.66104
• Monoisotopic Mass: 165.09204182
• SMILES: O1C(CCN)CCCC1.Cl
• Canonical SMILES: NCCC1CCCCO1.Cl
• InChI: InChI=1S/C7H15NO.ClH/c8-5-4-7-3-1-2-6-9-7;/h7H,1-6,8H2;1H
• InChIKey: VLQAPJJITJTNJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxan-2-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(oxan-2-yl)ethanamine hydrochloride
• Synonyms: 2-(Tetrahydro-2H-pyran-2-yl)ethanamine hydrochloride

Database IDs

• CAS Number: 40500-01-4; 1005756-81-9
• MDL Number: MFCD06739026
• PubChem SID: 162030331
• PubChem CID: 17998721

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7245915
• LogD (pH = 7.4): -2.257042
• Log P: 0.29765856
• Molar Refractivity: 37.6399 cm^3
• Polarizability: 15.112169 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%