(1S,4S)-2-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane hydrobromide

• ChemBase ID: 147795
• Molecular Formular: C11H14BrFN2
• Molecular Mass: 273.1446632
• Monoisotopic Mass: 272.03243868
• SMILES: c1cc(cc(c1)F)N1C[C@@H]2C[C@H]1CN2.Br
• Canonical SMILES: Fc1cccc(c1)N1C[C@@H]2C[C@H]1CN2.Br
• InChI: InChI=1S/C11H13FN2.BrH/c12-8-2-1-3-10(4-8)14-7-9-5-11(14)6-13-9;/h1-4,9,11,13H,5-7H2;1H/t9-,11-;/m0./s1
• InChIKey: JVXIFPJAONRBON-ROLPUNSJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane hydrobromide
• IUPAC Traditional name: (1S,4S)-2-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane hydrobromide
• Synonyms: (1S,4S)-(-)-2-(3-Fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane hydrobromide; (1S,4S)-(-)-2-(3-氟苯基)-2,5-二氮双环[2.2.1]庚烷 氢溴酸盐

Database IDs

• CAS Number: 294177-35-8
• MDL Number: MFCD10565641
• PubChem SID: 24870904; 162241978
• PubChem CID: 16213156

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5009164
• LogD (pH = 7.4): -0.56171495
• Log P: 1.6960322
• Molar Refractivity: 53.6952 cm^3
• Polarizability: 20.397741 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176-180 °C(lit.)
• Optical Rotation: [α]23/D -98°, c = 1 in H2O

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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

• Empirical Formula (Hill Notation): C11H13FN2 · HBr

DETAILS

Sigma Aldrich - 473405

Packaging
100, 500 mg in glass bottle