(1S,4S)-2-benzyl-2,5-diazabicyclo[2.2.1]heptane dihydrobromide

• ChemBase ID: 149778
• Molecular Formular: C12H18Br2N2
• Molecular Mass: 350.09272
• Monoisotopic Mass: 347.98367259
• SMILES: c1ccc(cc1)CN1C[C@@H]2C[C@H]1CN2.Br.Br
• Canonical SMILES: c1ccc(cc1)CN1C[C@@H]2C[C@H]1CN2.Br.Br
• InChI: InChI=1S/C12H16N2.2BrH/c1-2-4-10(5-3-1)8-14-9-11-6-12(14)7-13-11;;/h1-5,11-13H,6-9H2;2*1H/t11-,12-;;/m0../s1
• InChIKey: SOMPEQIPSQFVMO-AQEKLAMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-benzyl-2,5-diazabicyclo[2.2.1]heptane dihydrobromide
• IUPAC Traditional name: (1S,4S)-2-benzyl-2,5-diazabicyclo[2.2.1]heptane dihydrobromide
• Synonyms: (1S,4S)-(+)-2-Benzyl-2,5-diazabicyclo[2.2.1]heptane dihydrobromide; (1S,4S)-(+)-2-Benzyl-2,5-diazabicyclo[2.2.1]heptane dihydrobromide; (1S,4S)-(+)-2-苄基-2,5-二氮杂双环[2.2.1]庚烷 二氢溴酸

Database IDs

• CAS Number: 116258-17-4
• MDL Number: MFCD08669797
• PubChem SID: 24870861; 162243940
• PubChem CID: 14612542

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8578892
• LogD (pH = 7.4): -1.1739347
• Log P: 1.3866831
• Molar Refractivity: 57.5929 cm^3
• Polarizability: 23.010498 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270 °C (dec.)(lit.)
• Optical Rotation: [α]20/D +16.5°, c = 3 in 2 M NaOH

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%; 99%
• Empirical Formula (Hill Notation): C12H16N2 · 2HBr

DETAILS

Sigma Aldrich - 473030

Packaging
1 g in glass bottle
250 mg in glass bottle