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

• ChemBase ID: 149607
• Molecular Formular: C5H12Br2N2
• Molecular Mass: 259.97018
• Monoisotopic Mass: 257.93672239
• SMILES: C1[C@H]2CN[C@@H]1CN2.Br.Br
• Canonical SMILES: N1C[C@@H]2C[C@H]1CN2.Br.Br
• InChI: InChI=1S/C5H10N2.2BrH/c1-4-2-6-5(1)3-7-4;;/h4-7H,1-3H2;2*1H/t4-,5-;;/m0../s1
• InChIKey: ISYQWKOXKGJREA-RSLHMRQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 132747-20-7
• MDL Number: MFCD08272741
• PubChem SID: 162243770; 24870860
• PubChem CID: 14612497

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.121985
• LogD (pH = 7.4): -3.230615
• Log P: -0.7208379
• Molar Refractivity: 27.6856 cm^3
• Polarizability: 11.537066 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 300 °C (dec.)(lit.)
• Optical Rotation: [α]23/D +22°, c = 1 in H2O

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H10N2 · 2HBr

DETAILS

Sigma Aldrich - 473006

Packaging
1 g in glass bottle
250 mg in glass bottle