(3S)-oxan-3-amine hydrochloride

• ChemBase ID: 797910
• Molecular Formular: C5H12ClNO
• Molecular Mass: 137.60788
• Monoisotopic Mass: 137.06074169
• SMILES: Cl.O1C[C@H](CCC1)N
• Canonical SMILES: N[C@H]1CCCOC1.Cl
• InChI: InChI=1S/C5H11NO.ClH/c6-5-2-1-3-7-4-5;/h5H,1-4,6H2;1H/t5-;/m0./s1
• InChIKey: RETPVBQTPDYSBS-JEDNCBNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-oxan-3-amine hydrochloride
• IUPAC Traditional name: (3S)-oxan-3-amine hydrochloride
• Synonyms: (S)-tetrahydro-2H-pyran-3-amine hydrochloride

Database IDs

• CAS Number: 1071829-81-6

CALCULATED PROPERTIES

• 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
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%