ethyl 3,7,8,10-tetraazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-4-carboxylate

• ChemBase ID: 254131
• Molecular Formular: C12H10N4O2
• Molecular Mass: 242.2334
• Monoisotopic Mass: 242.08037558
• SMILES: c12c3c(nn1ccc(n2)C(=O)OCC)nccc3
• Canonical SMILES: CCOC(=O)c1ccn2c(n1)c1cccnc1n2
• InChI: InChI=1S/C12H10N4O2/c1-2-18-12(17)9-5-7-16-11(14-9)8-4-3-6-13-10(8)15-16/h3-7H,2H2,1H3
• InChIKey: WIFLBHUDHVIZSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,7,8,10-tetraazatricyclo[7.4.0.0^2,^7]trideca-1,3,5,8,10,12-hexaene-4-carboxylate
• IUPAC Traditional name: ethyl 3,7,8,10-tetraazatricyclo[7.4.0.0^2,^7]trideca-1,3,5,8,10,12-hexaene-4-carboxylate
• Synonyms: ethyl pyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine-2-carboxylate

Database IDs

• MDL Number: MFCD09802069
• PubChem SID: 164310041
• PubChem CID: 17499423

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.681767
• LogD (pH = 7.4): 1.6817671
• Log P: 1.6817671
• Molar Refractivity: 75.6696 cm^3
• Polarizability: 24.636137 Å^3
• Polar Surface Area: 69.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 0.937

Product Information

• Purity: 95%