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

• ChemBase ID: 65041
• Molecular Formular: C5H10ClNO
• Molecular Mass: 135.592
• Monoisotopic Mass: 135.04509163
• SMILES: C1[C@@H]2NC[C@H](O1)C2.Cl
• 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: 2-Oxa-5-azabicyclo[2.2.1]heptane hydrochloride

Database IDs

• CAS Number: 909186-56-7
• MDL Number: MFCD04122926
• PubChem SID: 162030780
• PubChem CID: 21303398

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%