2-(oxan-4-yl)ethan-1-amine hydrochloride

• ChemBase ID: 74776
• Molecular Formular: C7H16ClNO
• Molecular Mass: 165.66104
• Monoisotopic Mass: 165.09204182
• SMILES: O1CCC(CC1)CCN.Cl
• Canonical SMILES: NCCC1CCOCC1.Cl
• InChI: InChI=1S/C7H15NO.ClH/c8-4-1-7-2-5-9-6-3-7;/h7H,1-6,8H2;1H
• InChIKey: PWGRVAAEDDBHCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxan-4-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(oxan-4-yl)ethanamine hydrochloride
• Synonyms: 4-(2-Aminoethyl)tetrahydro-2H-pyran hydrochloride 98%; 4-(2-AMINOETHYL)TETRAHYDROPYRAN HYDROCHLORIDE; 2-(Tetrahydro-pyran-4-yl)-ethylamine hydrochloride

Database IDs

• CAS Number: 389621-77-6
• MDL Number: MFCD03411927
• PubChem SID: 162039694
• PubChem CID: 44118695

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8608718
• LogD (pH = 7.4): -2.4360702
• Log P: 0.16294292
• Molar Refractivity: 37.8903 cm^3
• Polarizability: 15.112169 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-136°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 96%; 98%