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

• ChemBase ID: 74656
• Molecular Formular: C7H15NO
• Molecular Mass: 129.2001
• Monoisotopic Mass: 129.11536411
• SMILES: O1CCC(CC1)CCN
• Canonical SMILES: NCCC1CCOCC1
• InChI: InChI=1S/C7H15NO/c8-4-1-7-2-5-9-6-3-7/h7H,1-6,8H2
• InChIKey: BZMADPOGYCRPAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxan-4-yl)ethan-1-amine
• IUPAC Traditional name: 2-(oxan-4-yl)ethanamine
• Synonyms: 2-(Tetrahydro-2H-pyran-4-yl)ethylamine; 4-(2-Aminoethyl)tetrahydro-2H-pyran 97%; 2-(oxan-4-yl)ethan-1-amine; 4-(2-AMINOETHYL)TETRAHYDROPYRAN

Database IDs

• CAS Number: 65412-03-5
• MDL Number: MFCD02179433
• PubChem SID: 162039575
• PubChem CID: 2773198

CALCULATED PROPERTIES

• 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
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Physical Property

• Boiling Point: 88-89°C/13mm
• Hydrophobicity(logP): 0.116

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95%; 98%