4-(2-aminoethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

• ChemBase ID: 236876
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: N1(C(=O)C2C(C1=O)C1C=CC2C1)CCN
• Canonical SMILES: NCCN1C(=O)C2C(C1=O)C1CC2C=C1
• InChI: InChI=1S/C11H14N2O2/c12-3-4-13-10(14)8-6-1-2-7(5-6)9(8)11(13)15/h1-2,6-9H,3-5,12H2
• InChIKey: KJJNUYCTHDHWHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14626742
• PubChem SID: 164292786
• PubChem CID: 59153705

CALCULATED PROPERTIES

• Acid pKa: 19.417818
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.688826
• LogD (pH = 7.4): -2.4777691
• Log P: -0.7515733
• Molar Refractivity: 55.4873 cm^3
• Polarizability: 21.389381 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 0.183

Product Information

• Purity: 95%