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

• ChemBase ID: 147639
• Molecular Formular: C11H14BrClN2
• Molecular Mass: 289.59926
• Monoisotopic Mass: 288.00288814
• SMILES: c1cc(ccc1N1C[C@@H]2C[C@H]1CN2)Cl.Br
• Canonical SMILES: Clc1ccc(cc1)N1C[C@@H]2C[C@H]1CN2.Br
• InChI: InChI=1S/C11H13ClN2.BrH/c12-8-1-3-10(4-2-8)14-7-9-5-11(14)6-13-9;/h1-4,9,11,13H,5-7H2;1H/t9-,11-;/m0./s1
• InChIKey: JFMLSMYPDMNCNZ-ROLPUNSJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-(4-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane hydrobromide
• IUPAC Traditional name: (1S,4S)-2-(4-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane hydrobromide
• Synonyms: (1S,4S)-(-)-2-(4-Chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane hydrobromide; (1S,4S)-(-)-2-(4-氯苯基)-2,5-二氮杂二环[2.2.1]庚烷 氢溴酸盐

Database IDs

• CAS Number: 308103-51-7
• MDL Number: MFCD03695504
• PubChem SID: 24870902; 162241826
• PubChem CID: 22831401

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0410392
• LogD (pH = 7.4): -0.11381836
• Log P: 2.1573749
• Molar Refractivity: 58.2836 cm^3
• Polarizability: 22.592709 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 °C (dec.)(lit.)
• Optical Rotation: [α]23/D -94°, 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): C11H13ClN2 · HBr

DETAILS

Sigma Aldrich - 473391

Packaging
500 mg in glass bottle