4-(3-aminopropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

• ChemBase ID: 236810
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: N1(C(=O)C2C(C1=O)C1C=CC2C1)CCCN
• Canonical SMILES: NCCCN1C(=O)C2C(C1=O)C1CC2C=C1
• InChI: InChI=1S/C12H16N2O2/c13-4-1-5-14-11(15)9-7-2-3-8(6-7)10(9)12(14)16/h2-3,7-10H,1,4-6,13H2
• InChIKey: PZPKRSUKLMHBIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-aminopropyl)-4-azatricyclo[5.2.1.0^2,^6]dec-8-ene-3,5-dione
• IUPAC Traditional name: 4-(3-aminopropyl)-4-azatricyclo[5.2.1.0^2,^6]dec-8-ene-3,5-dione
• Synonyms: 4-(3-aminopropyl)-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione

Database IDs

• MDL Number: MFCD16729790
• PubChem SID: 164292720
• PubChem CID: 62267747

CALCULATED PROPERTIES

• Acid pKa: 19.42874
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.7001066
• LogD (pH = 7.4): -2.9754348
• Log P: -0.6916136
• Molar Refractivity: 60.3527 cm^3
• Polarizability: 23.224768 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 0.387

Product Information

• Purity: 95%