(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane hydrochloride

• ChemBase ID: 797168
• Molecular Formular: C5H10ClNO
• Molecular Mass: 135.592
• Monoisotopic Mass: 135.04509163
• SMILES: Cl.[C@@H]12C[C@@H](CO1)NC2
• Canonical SMILES: C1O[C@H]2C[C@@H]1NC2.Cl
• InChI: InChI=1S/C5H9NO.ClH/c1-4-3-7-5(1)2-6-4;/h4-6H,1-3H2;1H/t4-,5-;/m0./s1
• InChIKey: ZFOKPFPITUUCJX-FHAQVOQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane hydrochloride
• IUPAC Traditional name: (1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane hydrochloride
• Synonyms: (1S,4S)-2-Oxa-5-azabicyclo[2.2.1]heptane hydrochloride

Database IDs

• CAS Number: 31560-06-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.5405872
• LogD (pH = 7.4): -2.2946813
• Log P: -0.40341
• Molar Refractivity: 26.0047 cm^3
• Polarizability: 10.704033 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%