2-methylidene-1-azabicyclo[2.2.2]octan-3-one hydrate hydrochloride

• ChemBase ID: 148557
• Molecular Formular: C8H14ClNO2
• Molecular Mass: 191.65526
• Monoisotopic Mass: 191.07130637
• SMILES: C=C1C(=O)C2CCN1CC2.O.Cl
• Canonical SMILES: O=C1C2CCN(C1=C)CC2.O.Cl
• InChI: InChI=1S/C8H11NO.ClH.H2O/c1-6-8(10)7-2-4-9(6)5-3-7;;/h7H,1-5H2;1H;1H2
• InChIKey: LQTODMPQFWEUFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylidene-1-azabicyclo[2.2.2]octan-3-one hydrate hydrochloride
• IUPAC Traditional name: 2-methylidene-1-azabicyclo[2.2.2]octan-3-one hydrate hydrochloride
• Synonyms: 2-Methylene-3-quinuclidinone hydrochloride hydrate; 2-亚甲基-3-奎宁酮 盐酸盐 水合物

Database IDs

• CAS Number: 207556-03-4
• MDL Number: MFCD01104105
• PubChem SID: 24896928; 162242732
• PubChem CID: 16219655

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.75760835
• LogD (pH = 7.4): 0.8179921
• Log P: 0.8188189
• Molar Refractivity: 40.2749 cm^3
• Polarizability: 14.974202 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 263 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C8H11NO · HCl · xH2O

DETAILS

Sigma Aldrich - M46128

Packaging
1, 5 g in glass bottle