oxan-4-amine hydrochloride

• ChemBase ID: 53397
• Molecular Formular: C5H12ClNO
• Molecular Mass: 137.60788
• Monoisotopic Mass: 137.06074169
• SMILES: C1CC(CCO1)N.Cl
• Canonical SMILES: NC1CCOCC1.Cl
• InChI: InChI=1S/C5H11NO.ClH/c6-5-1-3-7-4-2-5;/h5H,1-4,6H2;1H
• InChIKey: KWZSCXIYGVEHOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxan-4-amine hydrochloride
• IUPAC Traditional name: oxan-4-amine hydrochloride
• Synonyms: 4-Aminotetrahydropyran hydrochloride; Tetrahydro-2H-pyran-4-amine hydrochloride; 4-Aminooxane hydrochloride; Oxan-4-amine hydrochloride; 4-Aminotetrahydro-2H-pyran hydrochloride; oxan-4-amine hydrochloride; Tetrahydro-2H-pyran-4-amine hydrochloride

Database IDs

• CAS Number: 33024-60-1
• MDL Number: MFCD00100881
• PubChem SID: 162058160
• PubChem CID: 44118693

CALCULATED PROPERTIES

• Molar Refractivity: 28.3943 cm^3
• Polarizability: 11.428371 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.690344
• LogD (pH = 7.4): -3.336105
• Log P: -0.6642728

PROPERTIES

Physical Property

• Melting Point: 230-250°C
• Hydrophobicity(logP): 0.0

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%