(1R,5S)-8-azabicyclo[3.2.1]octan-3-one hydrochloride

• ChemBase ID: 63594
• Molecular Formular: C7H12ClNO
• Molecular Mass: 161.62928
• Monoisotopic Mass: 161.06074169
• SMILES: Cl.[C@@H]12CC[C@@H](N1)CC(=O)C2
• Canonical SMILES: O=C1C[C@@H]2CC[C@H](C1)N2.Cl
• InChI: InChI=1S/C7H11NO.ClH/c9-7-3-5-1-2-6(4-7)8-5;/h5-6,8H,1-4H2;1H/t5-,6+
• InChIKey: MZQWQFWRSDNBPV-KNCHESJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-8-azabicyclo[3.2.1]octan-3-one hydrochloride
• IUPAC Traditional name: (1R,5S)-8-azabicyclo[3.2.1]octan-3-one hydrochloride
• Synonyms: (1S,5R)-8-Azabicyclo[3.2.1]octan-3-one hydrochloride

Database IDs

• CAS Number: 25602-68-0
• MDL Number: MFCD03613582
• PubChem SID: 162029333
• PubChem CID: 44119561

CALCULATED PROPERTIES

• Acid pKa: 18.096632
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9155667
• LogD (pH = 7.4): -2.4433835
• Log P: 0.31541646
• Molar Refractivity: 34.0502 cm^3
• Polarizability: 13.764601 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%