oxan-3-ylmethanamine hydrochloride

• ChemBase ID: 17897
• Molecular Formular: C6H14ClNO
• Molecular Mass: 151.63446
• Monoisotopic Mass: 151.07639175
• SMILES: C1(CCCOC1)CN.Cl
• Canonical SMILES: NCC1CCCOC1.Cl
• InChI: InChI=1S/C6H13NO.ClH/c7-4-6-2-1-3-8-5-6;/h6H,1-5,7H2;1H
• InChIKey: ADKXKWJPOISVRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxan-3-ylmethanamine hydrochloride
• IUPAC Traditional name: oxan-3-ylmethanamine hydrochloride
• Synonyms: C-(Tetrahydro-pyran-3-yl)-methylamine hydrochloride

Database IDs

• CAS Number: 7179-99-9
• MDL Number: MFCD08448168
• PubChem SID: 160981204
• PubChem CID: 22648120

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.1849203
• LogD (pH = 7.4): -2.7320364
• Log P: -0.16211529
• Molar Refractivity: 33.1135 cm^3
• Polarizability: 13.269628 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false