2-{[7-(2-phenoxyethyl)-2,4,5,7-tetraazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaen-3-yl]sulfanyl}acetic acid

• ChemBase ID: 28124
• Molecular Formular: C18H16N4O3S
• Molecular Mass: 368.40964
• Monoisotopic Mass: 368.09431139
• SMILES: c12n(c(nn2)SCC(=O)O)c2c(n1CCOc1ccccc1)cccc2
• Canonical SMILES: OC(=O)CSc1nnc2n1c1ccccc1n2CCOc1ccccc1
• InChI: InChI=1S/C18H16N4O3S/c23-16(24)12-26-18-20-19-17-21(10-11-25-13-6-2-1-3-7-13)14-8-4-5-9-15(14)22(17)18/h1-9H,10-12H2,(H,23,24)
• InChIKey: ZUFLRKYXKXHEMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[7-(2-phenoxyethyl)-2,4,5,7-tetraazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaen-3-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[7-(2-phenoxyethyl)-2,4,5,7-tetraazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaen-3-yl]sulfanyl}acetic acid
• Synonyms: {[9-(2-Phenoxyethyl)-9H-[1,2,4]triazolo[4,3-a]-benzimidazol-3-yl]thio}acetic acid

Database IDs

• MDL Number: MFCD03698284
• PubChem SID: 160991431
• PubChem CID: 2772484

CALCULATED PROPERTIES

• Acid pKa: 3.78645
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.99494565
• LogD (pH = 7.4): -0.6320907
• Log P: 2.7139
• Molar Refractivity: 111.5935 cm^3
• Polarizability: 38.759243 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false