2-{2,4,5,7-tetraazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}acetic acid

• ChemBase ID: 13512
• Molecular Formular: C10H8N4O2S
• Molecular Mass: 248.26112
• Monoisotopic Mass: 248.03679652
• SMILES: n12c(nnc1SCC(=O)O)[nH]c1c2cccc1
• Canonical SMILES: OC(=O)CSc1nnc2n1c1ccccc1[nH]2
• InChI: InChI=1S/C10H8N4O2S/c15-8(16)5-17-10-13-12-9-11-6-3-1-2-4-7(6)14(9)10/h1-4H,5H2,(H,11,12)(H,15,16)
• InChIKey: DPEHVUSOWTYNQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2,4,5,7-tetraazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}acetic acid; 2-{2,4,5,7-tetraazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}acetic acid
• IUPAC Traditional name: {2,4,5,7-tetraazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}acetic acid; {2,4,5,7-tetraazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}acetic acid
• Synonyms: (9H-[1,2,4]triazolo[4,3-a]benzimidazol-3-ylthio)acetic acid; (9H-Benzo[4,5]imidazo[2,1-c][1,2,4]triazol-3-yl-sulfanyl)-acetic acid

Database IDs

• MDL Number: MFCD03722493
• PubChem SID: 160976819
• PubChem CID: 709623

CALCULATED PROPERTIES

• Acid pKa: 3.774224
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.88025075
• LogD (pH = 7.4): -2.501612
• Log P: 0.8513
• Molar Refractivity: 76.1446 cm^3
• Polarizability: 24.901531 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.868

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%