1,3,5-triazatricyclo[3.3.1.1^{3,7}]decan-7-amine trihydrochloride

• ChemBase ID: 14097
• Molecular Formular: C7H17Cl3N4
• Molecular Mass: 263.59568
• Monoisotopic Mass: 262.0518796
• SMILES: N12CN3CN(C1)CC(C2)(N)C3.Cl.Cl.Cl
• Canonical SMILES: NC12CN3CN(C2)CN(C1)C3.Cl.Cl.Cl
• InChI: InChI=1S/C7H14N4.3ClH/c8-7-1-9-4-10(2-7)6-11(3-7)5-9;;;/h1-6,8H2;3*1H
• InChIKey: APAKIKIVFDWMHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-triazatricyclo[3.3.1.1^{3,7}]decan-7-amine trihydrochloride
• IUPAC Traditional name: 1,3,5-triazatricyclo[3.3.1.1^{3,7}]decan-7-amine trihydrochloride
• Synonyms: 7-Amino-1,3,5-triazatricyclo[3.3.1.13,7]decane trihydrochloride

Database IDs

• MDL Number: MFCD06799755
• PubChem SID: 160977404
• PubChem CID: 45074869

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.4581316
• LogD (pH = 7.4): -1.7110089
• Log P: -0.7702615
• Molar Refractivity: 42.0574 cm^3
• Polarizability: 17.543316 Å^3
• Polar Surface Area: 35.74 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false