2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-6-amine

• ChemBase ID: 261633
• Molecular Formular: C9H10N4
• Molecular Mass: 174.2025
• Monoisotopic Mass: 174.09054634
• SMILES: c12c(nc3c(c2)CCC3)[nH]nc1N
• Canonical SMILES: Nc1n[nH]c2c1cc1CCCc1n2
• InChI: InChI=1S/C9H10N4/c10-8-6-4-5-2-1-3-7(5)11-9(6)13-12-8/h4H,1-3H2,(H3,10,11,12,13)
• InChIKey: QSXSKXFIOXGFLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-triazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraen-6-amine
• IUPAC Traditional name: 2,4,5-triazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraen-6-amine
• Synonyms: 2,4,5-triazatricyclo[7.3.0.0^{3,7}]dodeca-1,3(7),5,8-tetraen-6-amine

Database IDs

• MDL Number: MFCD12912941
• PubChem SID: 164317543
• PubChem CID: 45791854

CALCULATED PROPERTIES

• Acid pKa: 15.042597
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0914288
• LogD (pH = 7.4): 1.0932077
• Log P: 1.0932304
• Molar Refractivity: 51.3401 cm^3
• Polarizability: 18.848133 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.598

Product Information

• Purity: 95%