2,6,10,13-tetraazatricyclo[7.3.1.0^{5,13}]tridecane

• ChemBase ID: 110357
• Molecular Formular: C9H18N4
• Molecular Mass: 182.26602
• Monoisotopic Mass: 182.1531466
• SMILES: C1CC2NCCC3NCCC(N1)N23
• Canonical SMILES: C1CC2NCCC3N2C(N1)CCN3
• InChI: InChI=1S/C9H18N4/c1-4-10-8-3-6-12-9-2-5-11-7(1)13(8)9/h7-12H,1-6H2
• InChIKey: ZNJURNUHQCGRLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6,10,13-tetraazatricyclo[7.3.1.0^{5,13}]tridecane
• IUPAC Traditional name: 2,6,10,13-tetraazatricyclo[7.3.1.0^{5,13}]tridecane
• Synonyms: DODECAHYDRO-1,4,7,9B-TETRAAZOPHENALENE

Database IDs

• CAS Number: 10553-85-2
• PubChem SID: 162095971
• PubChem CID: 98134

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.1821845
• LogD (pH = 7.4): -0.74185485
• Log P: 0.37092796
• Molar Refractivity: 49.8225 cm^3
• Polarizability: 21.229979 Å^3
• Polar Surface Area: 39.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: XA5270000

DETAILS

MP Biomedicals - 05214671

MP Biomedicals Rare Chemical collection