oxan-2-ylmethanamine

• ChemBase ID: 50882
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: O1C(CN)CCCC1
• Canonical SMILES: NCC1CCCCO1
• InChI: InChI=1S/C6H13NO/c7-5-6-3-1-2-4-8-6/h6H,1-5,7H2
• InChIKey: NYGCBQKDTGBHSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxan-2-ylmethanamine
• IUPAC Traditional name: oxan-2-ylmethanamine
• Synonyms: (tetrahydro-2H-pyran-2-ylmethyl)amine; oxan-2-ylmethanamine; C-(Tetrahydro-pyran-2-yl)-methylamine

Database IDs

• CAS Number: 6628-83-7
• MDL Number: MFCD00129175
• PubChem SID: 162055645
• PubChem CID: 97924

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.749251
• LogD (pH = 7.4): -1.8025501
• Log P: 0.23769882
• Molar Refractivity: 32.7745 cm^3
• Polarizability: 13.269628 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.344

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%