oxan-3-amine hydrochloride

• ChemBase ID: 24141
• Molecular Formular: C5H12ClNO
• Molecular Mass: 137.60788
• Monoisotopic Mass: 137.06074169
• SMILES: C1(CCCOC1)N.Cl
• Canonical SMILES: NC1CCCOC1.Cl
• InChI: InChI=1S/C5H11NO.ClH/c6-5-2-1-3-7-4-5;/h5H,1-4,6H2;1H
• InChIKey: RETPVBQTPDYSBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxan-3-amine hydrochloride
• IUPAC Traditional name: oxan-3-amine hydrochloride
• Synonyms: Tetrahydro-pyran-3-ylamine hydrochloride; Tetrahydro-2H-pyran-3-amine hydrochloride

Database IDs

• CAS Number: 675112-58-0
• MDL Number: MFCD08059238
• PubChem SID: 160987448
• PubChem CID: 46735995

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.212802
• LogD (pH = 7.4): -2.454153
• Log P: -0.20686984
• Molar Refractivity: 28.1735 cm^3
• Polarizability: 11.428371 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%