(1R,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one

• ChemBase ID: 148171
• Molecular Formular: C8H13NO2
• Molecular Mass: 155.19432
• Monoisotopic Mass: 155.09462866
• SMILES: CN1[C@@H]2C[C@@H]([C@H]1CC(=O)C2)O
• Canonical SMILES: O=C1C[C@H]2C[C@@H]([C@@H](C1)N2C)O
• InChI: InChI=1S/C8H13NO2/c1-9-5-2-6(10)4-7(9)8(11)3-5/h5,7-8,11H,2-4H2,1H3/t5-,7+,8-/m0/s1
• InChIKey: UOHSTKWPZWFYTF-ARDNSNSESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one
• IUPAC Traditional name: (1R,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one
• Synonyms: exo-6-Hydroxytropinone; 外-6-羟基托品酮

Database IDs

• CAS Number: 5932-53-6
• EC Number: 227-677-7
• MDL Number: MFCD00135648
• PubChem SID: 162242348; 24847385
• PubChem CID: 6604326

CALCULATED PROPERTIES

• Acid pKa: 14.504695
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1173818
• LogD (pH = 7.4): -1.3435837
• Log P: -0.4492332
• Molar Refractivity: 40.6628 cm^3
• Polarizability: 16.243046 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-121 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C8H13NO2

DETAILS

Sigma Aldrich - 119148

Packaging
1 g in glass bottle
100 mg in glass bottle