1,8-diazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-5-amine

• ChemBase ID: 229697
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: n1c2n(c3c1cc(cc3)N)CCCCC2
• Canonical SMILES: Nc1ccc2c(c1)nc1n2CCCCC1
• InChI: InChI=1S/C12H15N3/c13-9-5-6-11-10(8-9)14-12-4-2-1-3-7-15(11)12/h5-6,8H,1-4,7,13H2
• InChIKey: AYNMZNDKCQYSAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,8-diazatricyclo[7.5.0.0^2,^7]tetradeca-2,4,6,8-tetraen-5-amine
• IUPAC Traditional name: 1,8-diazatricyclo[7.5.0.0^2,^7]tetradeca-2,4,6,8-tetraen-5-amine
• Synonyms: 7,8,9,10-Tetrahydro-6H-benzo[4,5]imidazo[1,2-a]azepin-3-ylamine

Database IDs

• MDL Number: MFCD03152428
• PubChem SID: 164285607
• PubChem CID: 3697139

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5583281
• LogD (pH = 7.4): 1.5494629
• Log P: 1.8934591
• Molar Refractivity: 61.1036 cm^3
• Polarizability: 24.12655 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 2.447

Product Information

• Purity: 95%