1,3,5-triazatricyclo[3.3.1.13,7]decan-7-amine

• ChemBase ID: 24564
• Molecular Formular: C7H14N4
• Molecular Mass: 154.21286
• Monoisotopic Mass: 154.12184647
• SMILES: N12CN3CN(C1)CC(C3)(C2)N
• Canonical SMILES: NC12CN3CN(C2)CN(C1)C3
• InChI: InChI=1S/C7H14N4/c8-7-1-9-4-10(2-7)6-11(3-7)5-9/h1-6,8H2
• InChIKey: WXMJWQSOWLXJOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-triazatricyclo[3.3.1.1^3,^7]decan-7-amine; 1,3,5-triazatricyclo[3.3.1.1^{3,7}]decan-7-amine
• IUPAC Traditional name: 1,3,5-triazatricyclo[3.3.1.1^3,^7]decan-7-amine; 1,3,5-triazatricyclo[3.3.1.1^{3,7}]decan-7-amine
• Synonyms: (1s,3s,5s)-1,3,5-triazaadamantan-7-amine; 1,3,5-Triazatricyclo[3.3.1.1~3,7~]decan-7-amine; 1,3,5-triazatricyclo[3.3.1.1^{3,7}]decan-7-amine

Database IDs

• CAS Number: 14707-75-6
• MDL Number: MFCD00484222
• PubChem SID: 160987871
• PubChem CID: 535684

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

Physical Property

• Hydrophobicity(logP): 1.257

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%