2-methyl-2,5-diazabicyclo[2.2.1]heptane

• ChemBase ID: 293623
• Molecular Formular: C6H12N2
• Molecular Mass: 112.17288
• Monoisotopic Mass: 112.10004839
• SMILES: CN1C2CC(NC2)C1
• Canonical SMILES: CN1CC2CC1CN2
• InChI: InChI=1S/C6H12N2/c1-8-4-5-2-6(8)3-7-5/h5-7H,2-4H2,1H3
• InChIKey: YFDRYBUJCGOYCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2,5-diazabicyclo[2.2.1]heptane
• IUPAC Traditional name: 2-methyl-2,5-diazabicyclo[2.2.1]heptane
• Synonyms: 2-Methyl-2,5-diazabicyclo[2.2.1]heptane

Database IDs

• CAS Number: 59436-77-0
• MDL Number: MFCD08274647
• PubChem SID: 180679154
• PubChem CID: 10219403

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.5650754
• LogD (pH = 7.4): -2.9038303
• Log P: -0.33778995
• Molar Refractivity: 32.9803 cm^3
• Polarizability: 13.381781 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%