(5S)-5-(bromomethyl)pyrrolidin-2-one

• ChemBase ID: 143244
• Molecular Formular: C5H8BrNO
• Molecular Mass: 178.02712
• Monoisotopic Mass: 176.97892588
• SMILES: C1CC(=O)N[C@@H]1CBr
• Canonical SMILES: BrC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C5H8BrNO/c6-3-4-1-2-5(8)7-4/h4H,1-3H2,(H,7,8)/t4-/m0/s1
• InChIKey: QFOSFXPTXNRRMF-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-5-(bromomethyl)pyrrolidin-2-one
• IUPAC Traditional name: (5S)-5-(bromomethyl)pyrrolidin-2-one
• Synonyms: (S)-5-(Bromomethyl)-2-pyrrolidinone; (S)-5-(bromomethyl)pyrrolidin-2-one; (S)-5-(溴甲基)-2-吡咯烷酮

Database IDs

• CAS Number: 72479-05-1
• MDL Number: MFCD01632456
• PubChem SID: 162237465
• PubChem CID: 11229111

CALCULATED PROPERTIES

• Acid pKa: 13.067703
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.33014286
• LogD (pH = 7.4): 0.33014205
• Log P: 0.3301429
• Molar Refractivity: 34.2549 cm^3
• Polarizability: 13.338831 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-79 °C
• Optical Rotation: [α]22/D -30.0°, c = 0.5 in ethanol

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 96%; 97%
• Empirical Formula (Hill Notation): C5H8BrNO

DETAILS

Sigma Aldrich - 715611

Packaging
250 mg in glass bottle