(1R,6S)-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 814535
• Molecular Formular: C7H14N2
• Molecular Mass: 126.19946
• Monoisotopic Mass: 126.11569846
• SMILES: [C@H]12N[C@H](CCNC1)CC2
• Canonical SMILES: C1NC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C7H14N2/c1-2-7-5-8-4-3-6(1)9-7/h6-9H,1-5H2/t6-,7+/m0/s1
• InChIKey: ZZHWFUDVZGOQSF-NKWVEPMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,6S)-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1R,6S)-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1R,6S)-3,9-diazabicyclo[4.2.1]nonane

Database IDs

• CAS Number: 284-19-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -5.505089
• LogD (pH = 7.4): -3.5681663
• Log P: -0.14351548
• Molar Refractivity: 37.1956 cm^3
• Polarizability: 15.227027 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%